ENAMINE-ZINC06507436

MMsINC code: MMs01664397

• Type: Neutral
• Formula: C₁₇H₁₆F₂N₃O₃S+
• SMILES: S(=O)(=O)(NC1=[NH+]CCC1)c1cc(NC(=O)c2ccc(F)cc2F)ccc1
• InChI: InChI=1/C17H15F2N3O3S/c18-11-6-7-14(15(19)9-11)17(23)21-12-3-1-4-13(10-12)26(24,25)22-16-5-2-8-20-16/h1,3-4,6-7,9-10H,2,5,8H2,(H,20,22)(H,21,23)/p+1

Potential Energy
Epot(MMFF94)=12.5463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.395 g/mol
• logS: -4.67292
• SlogP: 0.7683
• Reactive groups: 0

Topological Properties

• Globularity: 0.108108
• Sterimol/B1: 2.46899
• Sterimol/B2: 3.42493
• Sterimol/B3: 4.76981
• Sterimol/B4: 9.05067
• Sterimol/L: 14.9868

Surface and Volume Properties

• Accessible surface: 602.377
• Positive charged surface: 330.487
• Negative charged surface: 271.89
• Volume: 319.125
• Hydrophobic surface: 458.968
• Hydrophilic surface: 143.409

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 2
• 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