PUBCHEM-ZINC03875059

MMsINC code: MMs03082774

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₅S₂
• SMILES: S1CC(NC(CCc2ccccc2)C(OCC)=O)C(=O)N(CC1c1sccc1)CC(O)=O
• InChI: InChI=1/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18+,20+/m1/s1

Potential Energy
Epot(MMFF94)=135.767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.618 g/mol
• logS: -4.90171
• SlogP: 3.06737
• Reactive groups: 0

Topological Properties

• Globularity: 0.108281
• Sterimol/B1: 2.25406
• Sterimol/B2: 2.31721
• Sterimol/B3: 5.50103
• Sterimol/B4: 11.9339
• Sterimol/L: 16.3221

Surface and Volume Properties

• Accessible surface: 761.341
• Positive charged surface: 441.895
• Negative charged surface: 319.446
• Volume: 435.75
• Hydrophobic surface: 564.762
• Hydrophilic surface: 196.579

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: 0
• Oprea's lead like rule: 0