EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	238S75V9AV
EPA CompTox	DTXSID80161224

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

238S75V9AV

EPA CompTox

DTXSID80161224


InChI Key	BQDBKDMTIJBJLA-UHFFFAOYSA-N
Smiles	CS(=O)(=O)c1ccc2Sc3ccccc3N(CCCN3CCC(CC3)C(O)=N)c2c1
InChI	InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)

InChI Key

BQDBKDMTIJBJLA-UHFFFAOYSA-N

Smiles

CS(=O)(=O)c1ccc2Sc3ccccc3N(CCCN3CCC(CC3)C(O)=N)c2c1

InChI

InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)

Property Name	Value
Molecular Formula	C22H27N3O3S2
Molecular Weight	445.15
AlogP	4.33
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	84.7
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H27N3O3S2

Molecular Weight

445.15

AlogP

4.33

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

84.7

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	14008-44-7
NORMAN SUSDAT
FDA SRS	238S75V9AV
PubChem	26388
ChemSpider	24584.0

Resources

Reference

CAS NUMBER

14008-44-7

NORMAN SUSDAT

FDA SRS

238S75V9AV

PubChem

26388

ChemSpider

24584.0

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

METOPIMAZINE

Structure

Physicochemical Descriptors

Cross References