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 JNQSHNCRICBQTQ-UHFFFAOYSA-N
Smiles CN1C=NNC1(=S)c2sc3nnc(c4ccccc4)c(c5ccccc5)c3c2O
InChI
InChI=1S/C21H16N5OS2/c1-26-12-22-25-21(26,28)19-18(27)16-15(13-8-4-2-5-9-13)17(23-24-20(16)29-19)14-10-6-3-7-11-14/h2-12,27H,1H3,(H,25,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H16N5OS2
Molecular Weight 418.51
AlogP 4.99
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 133.97
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2299271