EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OJF65U061Y

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OJF65U061Y


InChI Key	NRWBCTIORMNETF-UHFFFAOYSA-N
Smiles	CN(C)[S](=O)(=O)c1cc(ccc1Cl)C2=CSC(=Nc3ccccc3)N2C
InChI	InChI=1S/C18H18ClN3O2S2/c1-21(2)26(23,24)17-11-13(9-10-15(17)19)16-12-25-18(22(16)3)20-14-7-5-4-6-8-14/h4-12H,1-3H3

InChI Key

NRWBCTIORMNETF-UHFFFAOYSA-N

Smiles

CN(C)[S](=O)(=O)c1cc(ccc1Cl)C2=CSC(=Nc3ccccc3)N2C

InChI

InChI=1S/C18H18ClN3O2S2/c1-21(2)26(23,24)17-11-13(9-10-15(17)19)16-12-25-18(22(16)3)20-14-7-5-4-6-8-14/h4-12H,1-3H3

Property Name	Value
Molecular Formula	C18H18Cl1N3O2S2
Molecular Weight	407.05
AlogP	3.89
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	54.67
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H18Cl1N3O2S2

Molecular Weight

407.05

AlogP

3.89

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

54.67

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	77989-60-7
NORMAN SUSDAT
FDA SRS	OJF65U061Y

Resources

Reference

CAS NUMBER

77989-60-7

NORMAN SUSDAT

FDA SRS

OJF65U061Y

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

METIBRIDE

Structure

Physicochemical Descriptors

Cross References