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	HCOVSUWQMKZWAW-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4
InChI	InChI=1S/C21H16N2O2S/c24-23(25)17-12-10-16(11-13-17)21-14-19(15-6-2-1-3-7-15)22-18-8-4-5-9-20(18)26-21/h1-13,21H,14H2

InChI Key

HCOVSUWQMKZWAW-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4

InChI

InChI=1S/C21H16N2O2S/c24-23(25)17-12-10-16(11-13-17)21-14-19(15-6-2-1-3-7-15)22-18-8-4-5-9-20(18)26-21/h1-13,21H,14H2

Property Name	Value
Molecular Formula	C21H16N2O2S
Molecular Weight	360.43
AlogP	5.39
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	83.48
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H16N2O2S

Molecular Weight

360.43

AlogP

5.39

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

83.48

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

26.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	60000-102000	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

60000-102000

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Electrophorus electricus	-	102000	-	-	-
Homo sapiens	-	60000	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Electrophorus electricus

102000

Homo sapiens

60000

Resources	Reference
ChEMBL	CHEMBL1594358
PubChem	321195

Resources

Reference

ChEMBL

CHEMBL1594358

PubChem

321195

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

SID26664900

Structure

Physicochemical Descriptors

Pharmacology

Cross References