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 KXORWUDUNRQEFD-UHFFFAOYSA-N
Smiles Cc1cc(C)c(C2C(=O)N3CCSCCN3C2=O)c(C)c1
InChI
InChI=1S/C16H20N2O2S/c1-10-8-11(2)13(12(3)9-10)14-15(19)17-4-6-21-7-5-18(17)16(14)20/h8-9,14H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20N2O2S
Molecular Weight 304.41
AlogP 2.36
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 65.92
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2270384
PubChem 76312439