AURORAFEINCHEMIE-ZINC03378669

MMsINC code: MMs00456160

• Type: Neutral
• Formula: C₁₆H₂₁F₃N₂O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NC(CC)C)c1ccccc1C(F)(F)F
• InChI: InChI=1/C16H21F3N2O3S/c1-3-11(2)20-15(22)13-8-6-10-21(13)25(23,24)14-9-5-4-7-12(14)16(17,18)19/h4-5,7,9,11,13H,3,6,8,10H2,1-2H3,(H,20,22)/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=81.6707 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.415 g/mol
• logS: -3.93613
• SlogP: 3.0847
• Reactive groups: 0

Topological Properties

• Globularity: 0.164457
• Sterimol/B1: 2.75395
• Sterimol/B2: 4.78179
• Sterimol/B3: 5.15454
• Sterimol/B4: 7.29286
• Sterimol/L: 13.0525

Surface and Volume Properties

• Accessible surface: 525.645
• Positive charged surface: 303.421
• Negative charged surface: 222.224
• Volume: 318
• Hydrophobic surface: 363.362
• Hydrophilic surface: 162.283

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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