PUBCHEM-ZINC01109440

MMsINC code: MMs02771807

• Type: Neutral
• Formula: C₁₇H₂₁F₃N₂O₃S
• SMILES: S(=O)(=O)(N(CC(=O)NC1C2CC(C1)CC2)c1cc(ccc1)C(F)(F)F)C
• InChI: InChI=1/C17H21F3N2O3S/c1-26(24,25)22(14-4-2-3-13(9-14)17(18,19)20)10-16(23)21-15-8-11-5-6-12(15)7-11/h2-4,9,11-12,15H,5-8,10H2,1H3,(H,21,23)/t11-,12+,15+/m0/s1

Potential Energy
Epot(MMFF94)=89.8886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.426 g/mol
• logS: -4.09843
• SlogP: 3.0877
• Reactive groups: 0

Topological Properties

• Globularity: 0.116078
• Sterimol/B1: 2.42746
• Sterimol/B2: 3.35679
• Sterimol/B3: 4.99918
• Sterimol/B4: 8.34606
• Sterimol/L: 15.5072

Surface and Volume Properties

• Accessible surface: 602.211
• Positive charged surface: 328.605
• Negative charged surface: 273.607
• Volume: 328.375
• Hydrophobic surface: 416.774
• Hydrophilic surface: 185.437

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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