6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(4-METHYLPHENYLSULFAMOYL)PHENYL]AMIDE

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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 HHNBLPQNIKQTHQ-UHFFFAOYSA-N
Smiles Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(O)c5ncccc45)C3=O)cc2)cc1
InChI
InChI=1S/C28H24N4O6S/c1-17-4-6-19(7-5-17)31-39(37,38)20-10-8-18(9-11-20)30-28(36)23-16-32(13-14-33)26-21-3-2-12-29-25(21)24(34)15-22(26)27(23)35/h2-12,15-16,31,33-34H,13-14H2,1H3,(H,30,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H24N4O6S
Molecular Weight 544.58
AlogP 2.69
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 157.31
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2259649
PubChem 76308417
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