EcoDrugPlus


Synonyms	E7820 ER-68203-00
Status
Molecule Category	Free-form
UNII	TVH5K7949N
EPA CompTox	DTXSID20183142

Synonyms

E7820

ER-68203-00

Status

Molecule Category

Free-form

UNII

TVH5K7949N

EPA CompTox

DTXSID20183142


InChI Key	LWGUASZLXHYWIV-UHFFFAOYSA-N
Smiles	Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12
InChI	InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3

InChI Key

LWGUASZLXHYWIV-UHFFFAOYSA-N

Smiles

Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12

InChI

InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3

Property Name	Value
Molecular Formula	C17H12N4O2S
Molecular Weight	336.38
AlogP	3.02
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	109.54
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H12N4O2S

Molecular Weight

336.38

AlogP

3.02

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

109.54

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

24.0

Resources	Reference
ChEMBL	CHEMBL4297376
DrugBank	DB12505
FDA SRS	TVH5K7949N
PDB	O6M
PubChem	196970
SureChEMBL	SCHEMBL1581157
ZINC	ZINC000000008704

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PDB

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

E-7820

Structure

Physicochemical Descriptors

Cross References