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 NTUJBMYIMRWIQA-UHFFFAOYSA-N
Smiles Cc1sc(c(C)c1c2ccc(cc2)C(F)(F)F)c3nc(nn3C)c4c(F)cccc4Cl
InChI
InChI=1S/C22H16ClF4N3S/c1-11-17(13-7-9-14(10-8-13)22(25,26)27)12(2)31-19(11)21-28-20(29-30(21)3)18-15(23)5-4-6-16(18)24/h4-10H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H16ClF4N3S
Molecular Weight 465.89
AlogP 7.26
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.95
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2251645
PubChem 23629283