5'-[1'-METHYL-6H, 7H-INDOLO[2,3-C]ISOQUINOLIN-5-ONE-6-YL]-1',3',4'-OXIDIAZOLE-2'-THIONE

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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 XNZQXMZAIYRDNI-UHFFFAOYSA-N
Smiles Cc1ccc2[nH]c3N(C(=O)C4=NNC(=S)O4)C(=O)c5ccccc5c3c2c1
InChI
InChI=1S/C19H12N4O3S/c1-9-6-7-13-12(8-9)14-10-4-2-3-5-11(10)17(24)23(15(14)20-13)18(25)16-21-22-19(27)26-16/h2-8,20H,1H3,(H,22,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H12N4O3S
Molecular Weight 376.39
AlogP 4.06
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 118.88
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2297535
PubChem 76313232
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