PUBCHEM-ZINC01161640

MMsINC code: MMs02781081

• Type: Neutral
• Formula: C₂₃H₃₀N₂O₃S
• SMILES: S(=O)(=O)(NC(CC(=O)NC1CCCCCC1)c1ccccc1)c1ccc(cc1)C
• InChI: InChI=1/C23H30N2O3S/c1-18-13-15-21(16-14-18)29(27,28)25-22(19-9-5-4-6-10-19)17-23(26)24-20-11-7-2-3-8-12-20/h4-6,9-10,13-16,20,22,25H,2-3,7-8,11-12,17H2,1H3,(H,24,26)/t22-/m1/s1

Potential Energy
Epot(MMFF94)=48.7932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.57 g/mol
• logS: -5.50553
• SlogP: 4.33922
• Reactive groups: 0

Topological Properties

• Globularity: 0.127452
• Sterimol/B1: 2.5496
• Sterimol/B2: 3.3796
• Sterimol/B3: 5.76864
• Sterimol/B4: 9.37707
• Sterimol/L: 16.8319

Surface and Volume Properties

• Accessible surface: 654.642
• Positive charged surface: 419.344
• Negative charged surface: 235.299
• Volume: 405.375
• Hydrophobic surface: 566.323
• Hydrophilic surface: 88.319

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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