ENAMINE-ZINC03453858

MMsINC code: MMs01452585

• Type: Neutral
• Formula: C₂₂H₂₃F₃N₂O₅S
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(C(OCC(=O)Nc2ccccc2C(F)(F)F)=O)c(cc1)C
• InChI: InChI=1/C22H23F3N2O5S/c1-15-9-10-16(33(30,31)27-11-5-2-6-12-27)13-17(15)21(29)32-14-20(28)26-19-8-4-3-7-18(19)22(23,24)25/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,26,28)

Potential Energy
Epot(MMFF94)=99.3155 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.495 g/mol
• logS: -5.96122
• SlogP: 4.29542
• Reactive groups: 0

Topological Properties

• Globularity: 0.0509849
• Sterimol/B1: 2.09648
• Sterimol/B2: 3.30583
• Sterimol/B3: 4.59732
• Sterimol/B4: 10.9574
• Sterimol/L: 17.9193

Surface and Volume Properties

• Accessible surface: 728.119
• Positive charged surface: 398.745
• Negative charged surface: 329.374
• Volume: 408.125
• Hydrophobic surface: 524.145
• Hydrophilic surface: 203.974

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• 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