EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0047290

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0047290


InChI Key	QIWQQMZFTOCFGF-UHFFFAOYSA-N
Smiles	CC1=C(C=CC(=C1)OC2=C(C=C(C=C2)S(=O)(=O)N)CN(C)C)SC
InChI	InChI=1S/C17H22N2O3S2/c1-12-9-14(5-8-17(12)23-4)22-16-7-6-15(24(18,20)21)10-13(16)11-19(2)3/h5-10H,11H2,1-4H3,(H2,18,20,21)

InChI Key

QIWQQMZFTOCFGF-UHFFFAOYSA-N

Smiles

CC1=C(C=CC(=C1)OC2=C(C=C(C=C2)S(=O)(=O)N)CN(C)C)SC

InChI

InChI=1S/C17H22N2O3S2/c1-12-9-14(5-8-17(12)23-4)22-16-7-6-15(24(18,20)21)10-13(16)11-19(2)3/h5-10H,11H2,1-4H3,(H2,18,20,21)

Property Name	Value
Molecular Formula	C17H22N2O3S2
Molecular Weight	366.11
AlogP	3.22
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	72.63
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H22N2O3S2

Molecular Weight

366.11

AlogP

3.22

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

72.63

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	402910-27-4
NORMAN SUSDAT
PubChem	9969177
ChemSpider	8144769.0

Resources

Reference

CAS NUMBER

402910-27-4

NORMAN SUSDAT

PubChem

9969177

ChemSpider

8144769.0

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

UK-416244

Structure

Physicochemical Descriptors

Cross References