NIH-ZINC04001706

MMsINC code: MMs02526530

• Type: Neutral
• Formula: C₁₉H₂₂F₃N₅O₅S
• SMILES: S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(NC(=O)C)(C(OCC)=O)C(F)(F)F)cc1
• InChI: InChI=1/C19H22F3N5O5S/c1-5-32-17(29)18(19(20,21)22,25-13(4)28)26-14-6-8-15(9-7-14)33(30,31)27-16-10-11(2)23-12(3)24-16/h6-10,26H,5H2,1-4H3,(H,25,28)(H,23,24,27)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=100.982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.475 g/mol
• logS: -4.41724
• SlogP: 2.68384
• Reactive groups: 1

Topological Properties

• Globularity: 0.17141
• Sterimol/B1: 2.46187
• Sterimol/B2: 4.17
• Sterimol/B3: 4.97162
• Sterimol/B4: 9.86108
• Sterimol/L: 15.2455

Surface and Volume Properties

• Accessible surface: 681.023
• Positive charged surface: 358.596
• Negative charged surface: 322.427
• Volume: 400.625
• Hydrophobic surface: 416.736
• Hydrophilic surface: 264.287

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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