PUBCHEM-ZINC01119129

MMsINC code: MMs02773788

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₄S
• SMILES: S(=O)(=O)(NCCc1ccccc1)c1ccc(OCC(=O)NC2CCCCC2)cc1
• InChI: InChI=1/C22H28N2O4S/c25-22(24-19-9-5-2-6-10-19)17-28-20-11-13-21(14-12-20)29(26,27)23-16-15-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,19,23H,2,5-6,9-10,15-17H2,(H,24,25)

Potential Energy
Epot(MMFF94)=52.6588 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.542 g/mol
• logS: -4.74632
• SlogP: 3.03527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0328854
• Sterimol/B1: 2.55181
• Sterimol/B2: 3.67778
• Sterimol/B3: 3.87379
• Sterimol/B4: 10.429
• Sterimol/L: 19.9702

Surface and Volume Properties

• Accessible surface: 735.792
• Positive charged surface: 461.609
• Negative charged surface: 274.183
• Volume: 397.375
• Hydrophobic surface: 601.591
• Hydrophilic surface: 134.201

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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