PUBCHEM-ZINC03872786

MMsINC code: MMs03081488

• Type: Neutral
• Formula: C₃₂H₄₂N₂O₅S
• SMILES: S(=O)(=O)(C(C)(C)C)CC(Cc1c2c(ccc1)cccc2)C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)CO
• InChI: InChI=1/C32H42N2O5S/c1-22(2)29(31(37)33-27(20-35)18-23-12-7-6-8-13-23)34-30(36)26(21-40(38,39)32(3,4)5)19-25-16-11-15-24-14-9-10-17-28(24)25/h6-17,22,26-27,29,35H,18-21H2,1-5H3,(H,33,37)(H,34,36)/t26-,27+,29-/m0/s1

Potential Energy
Epot(MMFF94)=136.36 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.763 g/mol
• logS: -6.84979
• SlogP: 4.07234
• Reactive groups: 0

Topological Properties

• Globularity: 0.0751787
• Sterimol/B1: 2.47241
• Sterimol/B2: 4.08582
• Sterimol/B3: 6.46843
• Sterimol/B4: 9.89585
• Sterimol/L: 18.6568

Surface and Volume Properties

• Accessible surface: 829.215
• Positive charged surface: 504.072
• Negative charged surface: 316.063
• Volume: 555.75
• Hydrophobic surface: 656.902
• Hydrophilic surface: 172.313

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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