EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2781UEP67S

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2781UEP67S


InChI Key	LJYUANIJQACDNJ-UHFFFAOYSA-N
Smiles	CN(C(=S)Sc1oc2ccccc2n1)c3cccc4ccccc34
InChI	InChI=1S/C19H14N2OS2/c1-21(16-11-6-8-13-7-2-3-9-14(13)16)19(23)24-18-20-15-10-4-5-12-17(15)22-18/h2-12H,1H3

InChI Key

LJYUANIJQACDNJ-UHFFFAOYSA-N

Smiles

CN(C(=S)Sc1oc2ccccc2n1)c3cccc4ccccc34

InChI

InChI=1S/C19H14N2OS2/c1-21(16-11-6-8-13-7-2-3-9-14(13)16)19(23)24-18-20-15-10-4-5-12-17(15)22-18/h2-12H,1H3

Property Name	Value
Molecular Formula	C19H14N2O1S2
Molecular Weight	350.05
AlogP	5.49
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	29.27
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H14N2O1S2

Molecular Weight

350.05

AlogP

5.49

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

29.27

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	28820-28-2
NORMAN SUSDAT
FDA SRS	2781UEP67S

Resources

Reference

CAS NUMBER

28820-28-2

NORMAN SUSDAT

FDA SRS

2781UEP67S

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

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