IBS-ZINC02146869

MMsINC code: MMs01795180

• Type: Neutral
• Formula: C₃₂H₂₆N₂O₇S
• SMILES: S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(Oc1cc2OC(=O)c3cc(OC)ccc3-c2cc1)=O)c1ccc(cc1)C
• InChI: InChI=1/C32H26N2O7S/c1-19-7-11-23(12-8-19)42(37,38)34-29(15-20-18-33-28-6-4-3-5-24(20)28)32(36)40-22-10-14-26-25-13-9-21(39-2)16-27(25)31(35)41-30(26)17-22/h3-14,16-18,29,33-34H,15H2,1-2H3/t29-/m0/s1

Potential Energy
Epot(MMFF94)=140.729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.633 g/mol
• logS: -9.31361
• SlogP: 5.17969
• Reactive groups: 0

Topological Properties

• Globularity: 0.0569251
• Sterimol/B1: 2.47994
• Sterimol/B2: 4.32593
• Sterimol/B3: 4.79946
• Sterimol/B4: 11.4444
• Sterimol/L: 23.2346

Surface and Volume Properties

• Accessible surface: 841.994
• Positive charged surface: 477.946
• Negative charged surface: 350.796
• Volume: 522
• Hydrophobic surface: 658.724
• Hydrophilic surface: 183.27

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0