EcoDrugPlus


Molecule Category	Free-form
UNII	QI0QTA02DG
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	XIGAUIHYSDTJHW-UHFFFAOYSA-N
Smiles	CN(C(=O)COc1nc2ccccc2s1)c3ccccc3
InChI	InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3

InChI Key

XIGAUIHYSDTJHW-UHFFFAOYSA-N

Smiles

CN(C(=O)COc1nc2ccccc2s1)c3ccccc3

InChI

InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3

Property Name	Value
Molecular Formula	C16H14N2O2S
Molecular Weight	298.36
AlogP	3.28
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	70.67
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H14N2O2S

Molecular Weight

298.36

AlogP

3.28

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

70.67

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

21.0

Resources	Reference
ChEMBL	CHEMBL1592324
FDA SRS	QI0QTA02DG
PubChem	91716
SureChEMBL	SCHEMBL55482
ZINC	ZINC02555388

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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, and Henri Xhaard. EcoDrugPLUS: An advanced database for drug target conservation analysis and environmental risk assessment. Nucleic Acids Research. In press.

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

MEFENACET

Structure

Physicochemical Descriptors

Cross References