EcoDrugPlus


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	HAWJYJKVVJPFCT-UHFFFAOYSA-N
Smiles	Oc1cccc(c1)C2CC(=Nc3ccccc3S2)c4cccc(O)c4
InChI	InChI=1S/C21H17NO2S/c23-16-7-3-5-14(11-16)19-13-21(15-6-4-8-17(24)12-15)25-20-10-2-1-9-18(20)22-19/h1-12,21,23-24H,13H2

InChI Key

HAWJYJKVVJPFCT-UHFFFAOYSA-N

Smiles

Oc1cccc(c1)C2CC(=Nc3ccccc3S2)c4cccc(O)c4

InChI

InChI=1S/C21H17NO2S/c23-16-7-3-5-14(11-16)19-13-21(15-6-4-8-17(24)12-15)25-20-10-2-1-9-18(20)22-19/h1-12,21,23-24H,13H2

Property Name	Value
Molecular Formula	C21H17NO2S
Molecular Weight	347.43
AlogP	5.01
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	78.12
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H17NO2S

Molecular Weight

347.43

AlogP

5.01

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

78.12

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

25.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	4700-71100	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

4700-71100

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Electrophorus electricus	-	71100	-	-	-
Homo sapiens	-	4700	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Electrophorus electricus

71100

Homo sapiens

4700

Resources	Reference
ChEMBL	CHEMBL508510
PubChem	44587494

Resources

Reference

ChEMBL

CHEMBL508510

PubChem

44587494

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

3,3'-(2,3-DIHYDROBENZO[B][1,4]THIAZEPINE-2,4-DIYL)DIPHENOL

Structure

Physicochemical Descriptors

Pharmacology

Cross References