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 XMNOSMNVRJOUFG-UHFFFAOYSA-N
Smiles CCOC(=O)Cc1csc2nc(nn12)c3ccc(OC)cc3
InChI
InChI=1S/C15H15N3O3S/c1-3-21-13(19)8-11-9-22-15-16-14(17-18(11)15)10-4-6-12(20-2)7-5-10/h4-7,9H,3,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15N3O3S
Molecular Weight 317.36
AlogP 2.63
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 93.96
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 24.3-24.4

Cross References

Resources Reference
ChEMBL CHEMBL2237101
PubChem 76329831