EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M78EGD9DE8
EPA CompTox	DTXSID60148795

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M78EGD9DE8

EPA CompTox

DTXSID60148795


InChI Key	KMMXCCWCGOUAGH-UHFFFAOYSA-N
Smiles	CN(C)S(=O)(=O)c1ccc2Sc3ccccc3Nc2c1
InChI	InChI=1S/C14H14N2O2S2/c1-16(2)20(17,18)10-7-8-14-12(9-10)15-11-5-3-4-6-13(11)19-14/h3-9,15H,1-2H3

InChI Key

KMMXCCWCGOUAGH-UHFFFAOYSA-N

Smiles

CN(C)S(=O)(=O)c1ccc2Sc3ccccc3Nc2c1

InChI

InChI=1S/C14H14N2O2S2/c1-16(2)20(17,18)10-7-8-14-12(9-10)15-11-5-3-4-6-13(11)19-14/h3-9,15H,1-2H3

Property Name	Value
Molecular Formula	C14H14N2O2S2
Molecular Weight	306.05
AlogP	3.15
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	49.41
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H14N2O2S2

Molecular Weight

306.05

AlogP

3.15

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

49.41

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	1090-78-4
NORMAN SUSDAT
FDA SRS	M78EGD9DE8
PubChem	70665
ChemSpider	63831.0

Resources

Reference

CAS NUMBER

1090-78-4

NORMAN SUSDAT

FDA SRS

M78EGD9DE8

PubChem

70665

ChemSpider

63831.0

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

N,N-DIMETHYLPHENOTHIAZINE-2-SULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References