Structure

InChI Key FUSNMLFNXJSCDI-UHFFFAOYSA-N
Smiles Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChI
InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17NOS
Molecular Weight 307.42
AlogP 4.95
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 12.47
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 118.99-126.26

Cross References

Resources Reference
ChEBI 9620
ChEMBL CHEMBL83668
DrugBank DB00525
DrugCentral 3617
FDA SRS 06KB629TKV
Human Metabolome Database HMDB0005005
PharmGKB PA164752438
PubChem 5510
SureChEMBL SCHEMBL3520
ZINC ZINC000000057522