CHEMDIV-ZINC04933649

MMsINC code: MMs00970384

• Type: Neutral
• Formula: C₂₀H₃₁N₃O₄S
• SMILES: S(=O)(=O)(N(CC(=O)NCC(CCCC)CC)C)c1cc2CCC(=O)Nc2cc1
• InChI: InChI=1/C20H31N3O4S/c1-4-6-7-15(5-2)13-21-20(25)14-23(3)28(26,27)17-9-10-18-16(12-17)8-11-19(24)22-18/h9-10,12,15H,4-8,11,13-14H2,1-3H3,(H,21,25)(H,22,24)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=42.0089 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.551 g/mol
• logS: -4.53052
• SlogP: 2.52437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0861034
• Sterimol/B1: 3.41528
• Sterimol/B2: 3.50151
• Sterimol/B3: 4.05469
• Sterimol/B4: 9.73533
• Sterimol/L: 14.1479

Surface and Volume Properties

• Accessible surface: 660.604
• Positive charged surface: 455.21
• Negative charged surface: 205.395
• Volume: 394.25
• Hydrophobic surface: 461.272
• Hydrophilic surface: 199.332

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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