EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZIB93J9J6L

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZIB93J9J6L


InChI Key	KODWJTJZIKCBSV-UHFFFAOYSA-N
Smiles	CN(C)C(=O)OCCN1CCN(CCCC(=O)c2sccc2)CC1
InChI	InChI=1S/C17H27N3O3S/c1-18(2)17(22)23-13-12-20-10-8-19(9-11-20)7-3-5-15(21)16-6-4-14-24-16/h4,6,14H,3,5,7-13H2,1-2H3

InChI Key

KODWJTJZIKCBSV-UHFFFAOYSA-N

Smiles

CN(C)C(=O)OCCN1CCN(CCCC(=O)c2sccc2)CC1

InChI

InChI=1S/C17H27N3O3S/c1-18(2)17(22)23-13-12-20-10-8-19(9-11-20)7-3-5-15(21)16-6-4-14-24-16/h4,6,14H,3,5,7-13H2,1-2H3

Property Name	Value
Molecular Formula	C17H27N3O3S1
Molecular Weight	353.18
AlogP	2.03
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	53.09
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H27N3O3S1

Molecular Weight

353.18

AlogP

2.03

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

53.09

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	59840-71-0
NORMAN SUSDAT
FDA SRS	ZIB93J9J6L

Resources

Reference

CAS NUMBER

59840-71-0

NORMAN SUSDAT

FDA SRS

ZIB93J9J6L

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

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Structure

Physicochemical Descriptors

Cross References