EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I5MPG6F043

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I5MPG6F043


InChI Key	WJLQPSZXCOYTHS-UHFFFAOYSA-N
Smiles	Cc1cccnc1N[S](=O)(=O)c2ccc(cc2)C#Cc3ccc(O)c(c3)C(O)=O
InChI	InChI=1S/C21H16N2O5S/c1-14-3-2-12-22-20(14)23-29(27,28)17-9-6-15(7-10-17)4-5-16-8-11-19(24)18(13-16)21(25)26/h2-3,6-13,24H,1H3,(H,22,23)(H,25,26)

InChI Key

WJLQPSZXCOYTHS-UHFFFAOYSA-N

Smiles

Cc1cccnc1N[S](=O)(=O)c2ccc(cc2)C#Cc3ccc(O)c(c3)C(O)=O

InChI

InChI=1S/C21H16N2O5S/c1-14-3-2-12-22-20(14)23-29(27,28)17-9-6-15(7-10-17)4-5-16-8-11-19(24)18(13-16)21(25)26/h2-3,6-13,24H,1H3,(H,22,23)(H,25,26)

Property Name	Value
Molecular Formula	C21H16N2O5S1
Molecular Weight	408.08
AlogP	2.99
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	116.59
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H16N2O5S1

Molecular Weight

408.08

AlogP

2.99

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

116.59

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	149556-49-0
NORMAN SUSDAT
FDA SRS	I5MPG6F043

Resources

Reference

CAS NUMBER

149556-49-0

NORMAN SUSDAT

FDA SRS

I5MPG6F043

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

SUSALIMOD

Structure

Physicochemical Descriptors

Cross References