N-(2-FLUOROPHENYL)-2-(2-OXOINDOLIN-3-YLIDENE)HYDRAZINECARBOTHIOAMIDE

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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 PGBIHLJKTOTKNV-UHFFFAOYSA-N
Smiles Fc1ccccc1NC(=S)N\N=C\2/C(=O)Nc3ccccc23
InChI
InChI=1S/C15H11FN4OS/c16-10-6-2-4-8-12(10)18-15(22)20-19-13-9-5-1-3-7-11(9)17-14(13)21/h1-8H,(H,17,19,21)(H2,18,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11FN4OS
Molecular Weight 314.34
AlogP 3.37
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 97.61
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canavalia ensiformis
- 20600 - - 84.9

Cross References

Resources Reference
ChEMBL CHEMBL2285980
PubChem 7933602
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