ENAMINE-ZINC05557634

MMsINC code: MMs01621429

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₃S
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NC(C)c2ccccc2)c(cc1)C
• InChI: InChI=1/C21H26N2O3S/c1-16-11-12-19(27(25,26)23-13-7-4-8-14-23)15-20(16)21(24)22-17(2)18-9-5-3-6-10-18/h3,5-6,9-12,15,17H,4,7-8,13-14H2,1-2H3,(H,22,24)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=60.6047 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.516 g/mol
• logS: -4.76775
• SlogP: 3.75612
• Reactive groups: 0

Topological Properties

• Globularity: 0.0795979
• Sterimol/B1: 2.16113
• Sterimol/B2: 2.32297
• Sterimol/B3: 5.23128
• Sterimol/B4: 10.9186
• Sterimol/L: 15.1674

Surface and Volume Properties

• Accessible surface: 651.106
• Positive charged surface: 401.646
• Negative charged surface: 249.46
• Volume: 371.5
• Hydrophobic surface: 557.773
• Hydrophilic surface: 93.333

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