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 JJVFRLCXNKRNIO-UHFFFAOYSA-N
Smiles Fc1cc(Cl)c(OC2CCCC2)cc1N3C(=O)C4=C(CCCC4)S3=O
InChI
InChI=1S/C18H19ClFNO3S/c19-13-9-14(20)15(10-16(13)24-11-5-1-2-6-11)21-18(22)12-7-3-4-8-17(12)25(21)23/h9-11H,1-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19ClFNO3S
Molecular Weight 383.86
AlogP 4.79
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 65.81
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Scenedesmus acutus
- 4786.3-7244.36 - - -
Zea mays
- 3981.07 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2272610
PubChem 76323462