ENAMINE-ZINC03329851

MMsINC code: MMs01375959

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₃S
• SMILES: S(=O)(=O)(NC(C(C)C)C(=O)NC1CCCc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1/C22H28N2O3S/c1-15(2)21(24-28(26,27)18-13-11-16(3)12-14-18)22(25)23-20-10-6-8-17-7-4-5-9-19(17)20/h4-5,7,9,11-15,20-21,24H,6,8,10H2,1-3H3,(H,23,25)/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=64.2773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.543 g/mol
• logS: -5.26886
• SlogP: 3.58719
• Reactive groups: 0

Topological Properties

• Globularity: 0.140654
• Sterimol/B1: 2.48386
• Sterimol/B2: 3.527
• Sterimol/B3: 7.01732
• Sterimol/B4: 7.98346
• Sterimol/L: 16.607

Surface and Volume Properties

• Accessible surface: 645.714
• Positive charged surface: 394.519
• Negative charged surface: 251.195
• Volume: 385.75
• Hydrophobic surface: 532.392
• Hydrophilic surface: 113.322

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1