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 FUAFTGCVLBETOQ-UHFFFAOYSA-N
Smiles Cc1cc(C)n2nc(nc2n1)S(=O)(=O)Nc3cccc4cnccc34
InChI
InChI=1S/C16H14N6O2S/c1-10-8-11(2)22-15(18-10)19-16(20-22)25(23,24)21-14-5-3-4-12-9-17-7-6-13(12)14/h3-9,21H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14N6O2S
Molecular Weight 354.39
AlogP 1.57
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 110.52
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Inhibition of wild type Nicotiana tabacum (tobacco) GST-tagged acetolactate synthase expressed in Escherichia coli at 1 mM by modified Westerfeld method Nicotiana tabacum None

Cross References

Resources Reference
ChEMBL CHEMBL2269026
PubChem 76315873