ENAMINE-ZINC03539275

MMsINC code: MMs01498190

• Type: Neutral
• Formula: C₂₂H₂₇F₃N₃O₃S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1ccccc1C(C)C)c1ccccc1C(F)(F)F
• InChI: InChI=1/C22H26F3N3O3S/c1-16(2)17-7-3-5-9-19(17)26-21(29)15-27-11-13-28(14-12-27)32(30,31)20-10-6-4-8-18(20)22(23,24)25/h3-10,16H,11-15H2,1-2H3,(H,26,29)/p+1

Potential Energy
Epot(MMFF94)=97.3695 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.536 g/mol
• logS: -5.56467
• SlogP: 2.6682
• Reactive groups: 0

Topological Properties

• Globularity: 0.175483
• Sterimol/B1: 2.57137
• Sterimol/B2: 4.12338
• Sterimol/B3: 7.49621
• Sterimol/B4: 7.59245
• Sterimol/L: 15.928

Surface and Volume Properties

• Accessible surface: 710.903
• Positive charged surface: 410.925
• Negative charged surface: 299.977
• Volume: 414
• Hydrophobic surface: 501.362
• Hydrophilic surface: 209.541

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

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