APOLLO-ZINC04293547

MMsINC code: MMs00058770

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=119.927 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: 0.168842
• Sterimol/B1: 3.04645
• Sterimol/B2: 3.07494
• Sterimol/B3: 4.33916
• Sterimol/B4: 5.99326
• Sterimol/L: 12.4367

Surface and Volume Properties

• Accessible surface: 546.129
• Positive charged surface: 198.121
• Negative charged surface: 348.008
• Volume: 285.375
• Hydrophobic surface: 83.5669
• Hydrophilic surface: 462.5621

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