AURORAFEINCHEMIE-ZINC06639370

MMsINC code: MMs00477158

• Type: Neutral
• Formula: C₁₉H₂₅F₃N₂O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NC1CCCCCC1)c1ccccc1C(F)(F)F
• InChI: InChI=1/C19H25F3N2O3S/c20-19(21,22)15-10-5-6-12-17(15)28(26,27)24-13-7-11-16(24)18(25)23-14-8-3-1-2-4-9-14/h5-6,10,12,14,16H,1-4,7-9,11,13H2,(H,23,25)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=79.0367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.48 g/mol
• logS: -5.0663
• SlogP: 4.009
• Reactive groups: 0

Topological Properties

• Globularity: 0.0739803
• Sterimol/B1: 2.097
• Sterimol/B2: 4.76176
• Sterimol/B3: 5.60097
• Sterimol/B4: 6.84699
• Sterimol/L: 16.8268

Surface and Volume Properties

• Accessible surface: 614.789
• Positive charged surface: 368.681
• Negative charged surface: 246.108
• Volume: 359.25
• Hydrophobic surface: 476.829
• Hydrophilic surface: 137.96

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