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 XQACFBRDKUNTPD-UHFFFAOYSA-N
Smiles S=C1NN=C(CSc2nnc(c3ccccc3)n2c4ccccc4)N1Cc5ccccc5
InChI
InChI=1S/C24H20N6S2/c31-23-27-25-21(29(23)16-18-10-4-1-5-11-18)17-32-24-28-26-22(19-12-6-2-7-13-19)30(24)20-14-8-3-9-15-20/h1-15H,16-17H2,(H,27,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20N6S2
Molecular Weight 456.59
AlogP 5.69
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 115.73
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2297843
PubChem 76316802