EcoDrugPlus


Molecule Category	Free-form
UNII	X89F0S6LW8
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	RXCPQSJAVKGONC-UHFFFAOYSA-N
Smiles	Cc1ccn2nc(nc2n1)S(=O)(=O)Nc3c(F)cccc3F
InChI	InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3

InChI Key

RXCPQSJAVKGONC-UHFFFAOYSA-N

Smiles

Cc1ccn2nc(nc2n1)S(=O)(=O)Nc3c(F)cccc3F

InChI

InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3

Property Name	Value
Molecular Formula	C12H9F2N5O2S
Molecular Weight	325.29
AlogP	1.94
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	97.63
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C12H9F2N5O2S

Molecular Weight

325.29

AlogP

1.94

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

97.63

Molecular species

ACID

Aromatic Rings

3.0

Heavy Atoms

22.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Arabidopsis thaliana	-	-	-	360	-
Nicotiana tabacum	-	31.6-938.5	-	-	-
Raphanus raphanistrum	-	1658-1658	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Arabidopsis thaliana

360

Nicotiana tabacum

31.6-938.5

Raphanus raphanistrum

1658-1658

Resources	Reference
ChEMBL	CHEMBL1389671
FDA SRS	X89F0S6LW8
PubChem	91759
SureChEMBL	SCHEMBL54906

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

FLUMETSULAM

Structure

Physicochemical Descriptors

Pharmacology

Cross References