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	JHOKDMLFGOIBRC-ZROIWOOFSA-N
Smiles	Clc1ccc(\C=C\2/SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1Cl
InChI	InChI=1S/C16H10Cl2N2O3S3/c17-12-7-6-10(8-13(12)18)9-14-15(21)20(16(24)25-14)19-26(22,23)11-4-2-1-3-5-11/h1-9,19H/b14-9-

InChI Key

JHOKDMLFGOIBRC-ZROIWOOFSA-N

Smiles

Clc1ccc(\C=C\2/SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1Cl

InChI

InChI=1S/C16H10Cl2N2O3S3/c17-12-7-6-10(8-13(12)18)9-14-15(21)20(16(24)25-14)19-26(22,23)11-4-2-1-3-5-11/h1-9,19H/b14-9-

Property Name	Value
Molecular Formula	C16H10Cl2N2O3S3
Molecular Weight	445.36
AlogP	4.91
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	132.25
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C16H10Cl2N2O3S3

Molecular Weight

445.36

AlogP

4.91

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

132.25

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

26.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Transferase	-	200	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Transferase

200

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Hepatitis C virus	-	200	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Hepatitis C virus

200

Resources	Reference
ChEMBL	CHEMBL202580
PubChem	11604714

Resources

Reference

ChEMBL

CHEMBL202580

PubChem

11604714

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...

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Last update: Monday, 3 November 2025

Z-5-(3,4-DICHLOROBENZYLIDENE)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References