Molecule Category Free-form
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 ...

Structure

InChI Key PWWQPAZLUWBFOG-UHFFFAOYSA-N
Smiles Fc1ccc(NC2=NSC(=O)N2c3ccc(F)cc3)cc1
InChI
InChI=1S/C14H9F2N3OS/c15-9-1-5-11(6-2-9)17-13-18-21-14(20)19(13)12-7-3-10(16)4-8-12/h1-8H,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H9F2N3OS
Molecular Weight 305.3
AlogP 4.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 70.0
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Antiepileptic activity in Mus musculus (mouse) assessed as minimum dose required to protect half or more number of animals against maximal electroshock-induced seizures after 0.5 hr Mus musculus 100.0 mg kg-1

Cross References

Resources Reference
ChEMBL CHEMBL516019
PubChem 42600444