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MMsINC code: MMs03543537

Type: Tautomer
Formula: C₂₄H₂₄N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(N\C=C/C(=O)c2ccc(OC)cc2OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C24H24N2O5S/c1-17-4-11-21(12-5-17)32(28,29)26-19-8-6-18(7-9-19)25-15-14-23(27)22-13-10-20(30-2)16-24(22)31-3/h4-16,25-26H,1-3H3/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.248 kcal/mol

Physical Properties
Molecular Weight: 452.531 g/mol	logS: -5.78968	SlogP: 4.62152	Reactive groups: 1

Topological Properties
Globularity: 0.0829379	Sterimol/B1: 2.0997	Sterimol/B2: 4.13214	Sterimol/B3: 5.63936
Sterimol/B4: 8.38812	Sterimol/L: 21.0429

Surface and Volume Properties
Accessible surface: 749.367	Positive charged surface: 463.604	Negative charged surface: 285.763	Volume: 417.25
Hydrophobic surface: 627.411	Hydrophilic surface: 121.956

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs03543536
PUBCHEM-ZINC06101574