EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W03L3ODK6E
EPA CompTox	DTXSID1046390

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W03L3ODK6E

EPA CompTox

DTXSID1046390


InChI Key	YZMCKZRAOLZXAZ-UHFFFAOYSA-N
Smiles	Cc1cc(nc(n1)C)NS(=O)(=O)c2ccc(cc2)N
InChI	InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

InChI Key

YZMCKZRAOLZXAZ-UHFFFAOYSA-N

Smiles

Cc1cc(nc(n1)C)NS(=O)(=O)c2ccc(cc2)N

InChI

InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

Property Name	Value
Molecular Formula	C12H14N4O2S1
Molecular Weight	278.08
AlogP	1.48
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	97.97
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H14N4O2S1

Molecular Weight

278.08

AlogP

1.48

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

97.97

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	515-64-0
NORMAN SUSDAT
FDA SRS	W03L3ODK6E
PubChem	5343
ChemSpider	5150.0

Resources

Reference

CAS NUMBER

515-64-0

NORMAN SUSDAT

FDA SRS

W03L3ODK6E

PubChem

5343

ChemSpider

5150.0

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

SULFISOMIDINE

Structure

Physicochemical Descriptors

Cross References