EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V3IN27OB0B

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V3IN27OB0B


InChI Key	AMJPXGQNYYTBKB-UHFFFAOYSA-N
Smiles	OC(=O)C(CC[S](=O)c1ccccc1)C(=O)N(Nc2ccccc2)c3ccccc3
InChI	InChI=1S/C23H22N2O4S/c26-22(21(23(27)28)16-17-30(29)20-14-8-3-9-15-20)25(19-12-6-2-7-13-19)24-18-10-4-1-5-11-18/h1-15,21,24H,16-17H2,(H,27,28)

InChI Key

AMJPXGQNYYTBKB-UHFFFAOYSA-N

Smiles

OC(=O)C(CC[S](=O)c1ccccc1)C(=O)N(Nc2ccccc2)c3ccccc3

InChI

InChI=1S/C23H22N2O4S/c26-22(21(23(27)28)16-17-30(29)20-14-8-3-9-15-20)25(19-12-6-2-7-13-19)24-18-10-4-1-5-11-18/h1-15,21,24H,16-17H2,(H,27,28)

Property Name	Value
Molecular Formula	C23H22N2O4S1
Molecular Weight	422.13
AlogP	3.95
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	86.71
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H22N2O4S1

Molecular Weight

422.13

AlogP

3.95

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

86.71

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	27450-21-1
NORMAN SUSDAT
FDA SRS	V3IN27OB0B

Resources

Reference

CAS NUMBER

27450-21-1

NORMAN SUSDAT

FDA SRS

V3IN27OB0B

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

OSMADIZONE

Structure

Physicochemical Descriptors

Cross References