6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(2-METHOXYPHENYLSULFAMOYL)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 UHCLSYGOTIEARM-UHFFFAOYSA-N
Smiles COc1ccccc1NS(=O)(=O)c2ccc(NC(=O)C3=CN(CCO)c4c(cc(O)c5ncccc45)C3=O)cc2
InChI
InChI=1S/C28H24N4O7S/c1-39-24-7-3-2-6-22(24)31-40(37,38)18-10-8-17(9-11-18)30-28(36)21-16-32(13-14-33)26-19-5-4-12-29-25(19)23(34)15-20(26)27(21)35/h2-12,15-16,31,33-34H,13-14H2,1H3,(H,30,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H24N4O7S
Molecular Weight 560.58
AlogP 2.19
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 166.54
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2260771
PubChem 76308416
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