PUBCHEM-ZINC01137105

MMsINC code: MMs02777223

• Type: Neutral
• Formula: C₂₄H₃₁N₃O₄S
• SMILES: S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(cc1)CC)C
• InChI: InChI=1/C24H31N3O4S/c1-3-18-13-15-20(16-14-18)27(32(2,30)31)17-23(28)26-22-12-8-7-11-21(22)24(29)25-19-9-5-4-6-10-19/h7-8,11-16,19H,3-6,9-10,17H2,1-2H3,(H,25,29)(H,26,28)

Potential Energy
Epot(MMFF94)=97.7323 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.595 g/mol
• logS: -5.90128
• SlogP: 3.71617
• Reactive groups: 0

Topological Properties

• Globularity: 0.058961
• Sterimol/B1: 3.47723
• Sterimol/B2: 5.36543
• Sterimol/B3: 5.78969
• Sterimol/B4: 6.83973
• Sterimol/L: 21.0935

Surface and Volume Properties

• Accessible surface: 762.345
• Positive charged surface: 497.443
• Negative charged surface: 264.902
• Volume: 439.125
• Hydrophobic surface: 637.268
• Hydrophilic surface: 125.077

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