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 UDJSCCNDALMFNW-UHFFFAOYSA-N
Smiles OCC#CCSc1cnc2ccccc2c1Cl
InChI
InChI=1S/C13H10ClNOS/c14-13-10-5-1-2-6-11(10)15-9-12(13)17-8-4-3-7-16/h1-2,5-6,9,16H,7-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10ClNOS
Molecular Weight 263.74
AlogP 3.27
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 58.42
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Antiproliferative activity against Mus musculus (mouse) P388 cells after 72 hr Mus musculus 2.4 ug ml-1
Antiproliferative activity against Homo sapiens (human) CCRF-CEM cells after 72 hr Homo sapiens 4.1 ug ml-1
Antiproliferative activity against Homo sapiens (human) SW707 cells after 72 hr Homo sapiens 6.2 ug ml-1

Cross References

Resources Reference
ChEMBL CHEMBL452923
PubChem 44562425