APOLLO-ZINC04293560

MMsINC code: MMs00058774

• Type: Neutral
• Formula: C₁₀H₁₀F₆N₂O₆S₂
• SMILES: S(SCC(NC(=O)C(F)(F)F)C(O)=O)CC(NC(=O)C(F)(F)F)C(O)=O
• InChI: InChI=1/C10H10F6N2O6S2/c11-9(12,13)7(23)17-3(5(19)20)1-25-26-2-4(6(21)22)18-8(24)10(14,15)16/h3-4H,1-2H2,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t3-,4-/m1/s1

Potential Energy
Epot(MMFF94)=110.272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.318 g/mol
• logS: -4.18902
• SlogP: 1.471
• Reactive groups: 1

Topological Properties

• Globularity: 0.0621313
• Sterimol/B1: 2.52215
• Sterimol/B2: 3.81316
• Sterimol/B3: 4.07604
• Sterimol/B4: 5.94833
• Sterimol/L: 14.709

Surface and Volume Properties

• Accessible surface: 585.268
• Positive charged surface: 193.372
• Negative charged surface: 391.895
• Volume: 288.75
• Hydrophobic surface: 66.5128
• Hydrophilic surface: 518.7552

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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