PUBCHEM-ZINC03808778

MMsINC code: MMs03076873

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=123.574 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: 0.0831508
• Sterimol/B1: 2.54969
• Sterimol/B2: 2.87711
• Sterimol/B3: 5.52747
• Sterimol/B4: 11.8329
• Sterimol/L: 19.5902

Surface and Volume Properties

• Accessible surface: 762.873
• Positive charged surface: 455.642
• Negative charged surface: 307.231
• Volume: 438.25
• Hydrophobic surface: 577.216
• Hydrophilic surface: 185.657

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