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 BZWZAOCMUHGGAX-UHFFFAOYSA-N
Smiles CCOC(=O)OCC#CCSc1c(SC)cnc2ccccc12
InChI
InChI=1S/C17H17NO3S2/c1-3-20-17(19)21-10-6-7-11-23-16-13-8-4-5-9-14(13)18-12-15(16)22-2/h4-5,8-9,12H,3,10-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17NO3S2
Molecular Weight 347.45
AlogP 4.52
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 9.0
Polar Surface Area 99.02
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
Antiproliferative activity against Mus musculus (mouse) B16 cells after 72 hr Mus musculus 5.5 ug ml-1
Antiproliferative activity against Mus musculus (mouse) P388 cells after 72 hr Mus musculus 34.7 ug ml-1
Antiproliferative activity against Homo sapiens (human) T47D cells after 72 hr Homo sapiens 34.2 ug ml-1
Antiproliferative activity against Homo sapiens (human) CCRF-CEM cells after 72 hr Homo sapiens 13.2 ug ml-1
Antiproliferative activity against Homo sapiens (human) SW707 cells after 72 hr Homo sapiens 33.1 ug ml-1

Cross References

Resources Reference
ChEMBL CHEMBL2261856