NCID-ZINC06040209

MMsINC code: MMs02518442

• Type: Neutral
• Formula: C₃₀H₃₀N₂O₇S
• SMILES: S(C(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccccc1)C1C(O)C(OC1N1C=CC(=O)NC1=O)CO
• InChI: InChI=1/C30H30N2O7S/c1-37-22-12-8-20(9-13-22)30(19-6-4-3-5-7-19,21-10-14-23(38-2)15-11-21)40-27-26(35)24(18-33)39-28(27)32-17-16-25(34)31-29(32)36/h3-17,24,26-28,33,35H,18H2,1-2H3,(H,31,34,36)/t24-,26-,27+,28-/m0/s1

Potential Energy
Epot(MMFF94)=209.057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.643 g/mol
• logS: -6.47053
• SlogP: 3.5526
• Reactive groups: 0

Topological Properties

• Globularity: 0.637944
• Sterimol/B1: 2.54618
• Sterimol/B2: 7.01994
• Sterimol/B3: 8.09097
• Sterimol/B4: 11.1739
• Sterimol/L: 15.3559

Surface and Volume Properties

• Accessible surface: 777.182
• Positive charged surface: 527.398
• Negative charged surface: 249.784
• Volume: 505.25
• Hydrophobic surface: 579.923
• Hydrophilic surface: 197.259

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0