EcoDrugPlus


Molecule Category	Free-form
UNII	MRWLZPOFPA
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

UNII

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	AJFTZWGGHJXZOB-UHFFFAOYSA-N
Smiles	CS(=O)(=O)c1ccc(cc1)c2cc(Br)sc2c3ccc(F)cc3
InChI	InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3

InChI Key

AJFTZWGGHJXZOB-UHFFFAOYSA-N

Smiles

CS(=O)(=O)c1ccc(cc1)c2cc(Br)sc2c3ccc(F)cc3

InChI

InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3

Property Name	Value
Molecular Formula	C17H12BrFO2S2
Molecular Weight	411.31
AlogP	5.12
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	70.75
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H12BrFO2S2

Molecular Weight

411.31

AlogP

5.12

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

70.75

Heavy Atoms

23.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	-	-	-	100

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

100

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

100

Resources	Reference
ChEMBL	CHEMBL42485
FDA SRS	MRWLZPOFPA
PubChem	3177
SureChEMBL	SCHEMBL1041241
ZINC	ZINC01532333

Resources

Reference

ChEMBL

FDA SRS

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

DUP-697

Structure

Physicochemical Descriptors

Pharmacology

Cross References