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	JRKMHEKLMQFLCG-UHFFFAOYSA-N
Smiles	COC(=O)c1ccc(cc1)C(=S)N2CCOCC2
InChI	InChI=1S/C13H15NO3S/c1-16-13(15)11-4-2-10(3-5-11)12(18)14-6-8-17-9-7-14/h2-5H,6-9H2,1H3

InChI Key

JRKMHEKLMQFLCG-UHFFFAOYSA-N

Smiles

COC(=O)c1ccc(cc1)C(=S)N2CCOCC2

InChI

InChI=1S/C13H15NO3S/c1-16-13(15)11-4-2-10(3-5-11)12(18)14-6-8-17-9-7-14/h2-5H,6-9H2,1H3

Property Name	Value
Molecular Formula	C13H15NO3S
Molecular Weight	265.33
AlogP	2.21
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	70.86
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H15NO3S

Molecular Weight

265.33

AlogP

2.21

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

70.86

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

18.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	30902.95	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

30902.95

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	30902.95	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

30902.95

Resources	Reference
ChEMBL	CHEMBL1384445
PubChem	974575
SureChEMBL	SCHEMBL8115934
ZINC	ZINC00615604

Resources

Reference

ChEMBL

PubChem

SureChEMBL

ZINC

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

SID4259351

Structure

Physicochemical Descriptors

Pharmacology

Cross References