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 DSEWIOQBUOTLEC-UHFFFAOYSA-N
Smiles CCSc1nncn1c2ccccc2
InChI
InChI=1S/C10H11N3S/c1-2-14-10-12-11-8-13(10)9-6-4-3-5-7-9/h3-8H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N3S
Molecular Weight 205.28
AlogP 2.41
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 56.01
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 14.0

Cross References

Resources Reference
ChEMBL CHEMBL2268914
PubChem 53523061
ZINC ZINC69386288