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	PNUFSDJAVWXYTK-UHFFFAOYSA-N
Smiles	Oc1ccccc1C(=S)N2CCOCC2
InChI	InChI=1S/C11H13NO2S/c13-10-4-2-1-3-9(10)11(15)12-5-7-14-8-6-12/h1-4,13H,5-8H2

InChI Key

PNUFSDJAVWXYTK-UHFFFAOYSA-N

Smiles

Oc1ccccc1C(=S)N2CCOCC2

InChI

InChI=1S/C11H13NO2S/c13-10-4-2-1-3-9(10)11(15)12-5-7-14-8-6-12/h1-4,13H,5-8H2

Property Name	Value
Molecular Formula	C11H13NO2S
Molecular Weight	223.29
AlogP	2.11
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	64.79
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H13NO2S

Molecular Weight

223.29

AlogP

2.11

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

64.79

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

15.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	60255.96	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Hydrolase

60255.96

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	60255.96	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

60255.96

Resources	Reference
ChEMBL	CHEMBL2262746
ZINC	ZINC00212080

Resources

Reference

ChEMBL

CHEMBL2262746

ZINC

ZINC00212080

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

(2-HYDROXYPHENYL)(MORPHOLINO)METHANETHIONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References