EcoDrugPlus


Synonyms	BAY-117085
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 ...

Synonyms

BAY-117085

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	VHKZGNPOHPFPER-ONNFQVAWSA-N
Smiles	CC(C)(C)c1ccc(cc1)S(=O)(=O)\C=C\C#N
InChI	InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4+

InChI Key

VHKZGNPOHPFPER-ONNFQVAWSA-N

Smiles

CC(C)(C)c1ccc(cc1)S(=O)(=O)\C=C\C#N

InChI

InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4+

Property Name	Value
Molecular Formula	C13H15NO2S
Molecular Weight	249.33
AlogP	2.64
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	66.31
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H15NO2S

Molecular Weight

249.33

AlogP

2.64

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

66.31

Heavy Atoms

17.0

Resources	Reference
ChEMBL	CHEMBL270299
PubChem	5353432
SureChEMBL	SCHEMBL157756

Resources

Reference

ChEMBL

CHEMBL270299

PubChem

5353432

SureChEMBL

SCHEMBL157756

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

BAY-11-7085

Structure

Physicochemical Descriptors

Cross References