EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	RWTUXUHGTKVBCL-UHFFFAOYSA-N
Smiles	COc1c(CS(=O)c2nc3ccc(cc3[nH]2)OC(F)F)nccc1OCO
InChI	InChI=1S/C16H15F2N3O5S/c1-24-14-12(19-5-4-13(14)25-8-22)7-27(23)16-20-10-3-2-9(26-15(17)18)6-11(10)21-16/h2-6,15,22H,7-8H2,1H3,(H,20,21)

InChI Key

RWTUXUHGTKVBCL-UHFFFAOYSA-N

Smiles

COc1c(CS(=O)c2nc3ccc(cc3[nH]2)OC(F)F)nccc1OCO

InChI

InChI=1S/C16H15F2N3O5S/c1-24-14-12(19-5-4-13(14)25-8-22)7-27(23)16-20-10-3-2-9(26-15(17)18)6-11(10)21-16/h2-6,15,22H,7-8H2,1H3,(H,20,21)

Property Name	Value
Molecular Formula	C16H15F2N3O5S
Molecular Weight	399.07
AlogP	2.2
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	106.56
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C16H15F2N3O5S

Molecular Weight

399.07

AlogP

2.2

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

106.56

Heavy Atoms

27.0

Resources	Reference
NORMAN SUSDAT
PubChem	154699938

Resources

Reference

NORMAN SUSDAT

PubChem

154699938

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

[2-[[6-(DIFLUOROMETHOXY)-1H-BENZIMIDAZOL-2-YL]SULFINYLMETHYL]-3-METHOXYPYRIDIN-4-YL]OXYMETHANOL

Structure

Physicochemical Descriptors

Cross References