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 XDJIYQAXBWUUGY-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)C2NC(c3ccc(C)cc3)C(C)(C)c4nnsc24
InChI
InChI=1S/C21H23N3S/c1-13-5-9-15(10-6-13)17-18-20(23-24-25-18)21(3,4)19(22-17)16-11-7-14(2)8-12-16/h5-12,17,19,22H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23N3S
Molecular Weight 349.49
AlogP 5.39
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 66.05
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2259933
PubChem 24816387