EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1DJ2B68M2C
EPA CompTox	DTXSID6023103

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1DJ2B68M2C

EPA CompTox

DTXSID6023103


InChI Key	NMWQEPCLNXHPDX-UHFFFAOYSA-N
Smiles	CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1
InChI	InChI=1S/C12H15N3O2S2/c1-12(2,3)10-13-14-11(18-10)15-19(16,17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,15)

InChI Key

NMWQEPCLNXHPDX-UHFFFAOYSA-N

Smiles

CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1

InChI

InChI=1S/C12H15N3O2S2/c1-12(2,3)10-13-14-11(18-10)15-19(16,17)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,15)

Property Name	Value
Molecular Formula	C12H15N3O2S2
Molecular Weight	297.06
AlogP	2.64
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	71.95
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H15N3O2S2

Molecular Weight

297.06

AlogP

2.64

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

71.95

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1492-02-0
NORMAN SUSDAT
FDA SRS	1DJ2B68M2C
PubChem	3489
ChemSpider	3369.0

Resources

Reference

CAS NUMBER

1492-02-0

NORMAN SUSDAT

FDA SRS

1DJ2B68M2C

PubChem

3489

ChemSpider

3369.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

GLYBUZOLE

Structure

Physicochemical Descriptors

Cross References