EcoDrugPlus


Synonyms	DNDI1729591
Molecule Category	Free-form
UNII	QJC4S2YQ4B
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

DNDI1729591

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	YXKMMRDKEKCERS-UHFFFAOYSA-N
Smiles	CN(C)S(=O)(=O)n1c(nc(Cl)c1c2ccc(C)cc2)C#N
InChI	InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3

InChI Key

YXKMMRDKEKCERS-UHFFFAOYSA-N

Smiles

CN(C)S(=O)(=O)n1c(nc(Cl)c1c2ccc(C)cc2)C#N

InChI

InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3

Property Name	Value
Molecular Formula	C13H13ClN4O2S
Molecular Weight	324.79
AlogP	2.54
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	87.37
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H13ClN4O2S

Molecular Weight

324.79

AlogP

2.54

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

87.37

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

21.0

Resources	Reference
ChEMBL	CHEMBL1863429
FDA SRS	QJC4S2YQ4B
PubChem	9862076
SureChEMBL	SCHEMBL22923
ZINC	ZINC02526846

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

CYAZOFAMID

Structure

Physicochemical Descriptors

Cross References