SPECS-ZINC04419105

MMsINC code: MMs03938513

• Type: Neutral
• Formula: C₂₁H₂₈N₂O₃S
• SMILES: S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)CCC(=O)NC(CCC)C
• InChI: InChI=1/C21H28N2O3S/c1-3-7-17(2)23-21(24)15-12-18-10-13-20(14-11-18)27(25,26)22-16-19-8-5-4-6-9-19/h4-6,8-11,13-14,17,22H,3,7,12,15-16H2,1-2H3,(H,23,24)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=19.4675 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.532 g/mol
• logS: -4.45169
• SlogP: 3.66887
• Reactive groups: 0

Topological Properties

• Globularity: 0.0405622
• Sterimol/B1: 2.42128
• Sterimol/B2: 2.95538
• Sterimol/B3: 5.8232
• Sterimol/B4: 6.87473
• Sterimol/L: 22.2284

Surface and Volume Properties

• Accessible surface: 715.158
• Positive charged surface: 442.268
• Negative charged surface: 272.89
• Volume: 386
• Hydrophobic surface: 551.647
• Hydrophilic surface: 163.511

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