ENAMINE-ZINC06283423

MMsINC code: MMs01660538

• Type: Neutral
• Formula: C₂₂H₂₅FN₂O₃S
• SMILES: S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCc2c1cccc2)c1ccc(F)cc1
• InChI: InChI=1/C22H25FN2O3S/c23-18-8-10-19(11-9-18)29(27,28)25-14-12-17(13-15-25)22(26)24-21-7-3-5-16-4-1-2-6-20(16)21/h1-2,4,6,8-11,17,21H,3,5,7,12-15H2,(H,24,26)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=53.4977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.517 g/mol
• logS: -4.74361
• SlogP: 3.51567
• Reactive groups: 0

Topological Properties

• Globularity: 0.0952512
• Sterimol/B1: 2.68699
• Sterimol/B2: 3.90509
• Sterimol/B3: 3.9548
• Sterimol/B4: 8.32908
• Sterimol/L: 15.3757

Surface and Volume Properties

• Accessible surface: 631.729
• Positive charged surface: 376.313
• Negative charged surface: 255.416
• Volume: 378
• Hydrophobic surface: 545.145
• Hydrophilic surface: 86.584

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