ASINEX-ZINC01361876

MMsINC code: MMs00246757

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1cc(ccc1)C)c1ccc(cc1)C
• InChI: InChI=1/C22H28N2O3S/c1-17-8-10-21(11-9-17)28(26,27)24-14-4-7-20(16-24)22(25)23-13-12-19-6-3-5-18(2)15-19/h3,5-6,8-11,15,20H,4,7,12-14,16H2,1-2H3,(H,23,25)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=48.7779 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.543 g/mol
• logS: -4.55708
• SlogP: 3.06301
• Reactive groups: 0

Topological Properties

• Globularity: 0.0568518
• Sterimol/B1: 2.20472
• Sterimol/B2: 2.91402
• Sterimol/B3: 5.661
• Sterimol/B4: 9.10037
• Sterimol/L: 18.8837

Surface and Volume Properties

• Accessible surface: 697.154
• Positive charged surface: 433.58
• Negative charged surface: 263.574
• Volume: 391.25
• Hydrophobic surface: 601.94
• Hydrophilic surface: 95.214

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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