PUBCHEM-ZINC05594709

MMsINC code: MMs03317876

• Type: Neutral
• Formula: C₁₂H₁₄F₃N₅O₃S
• SMILES: S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)CC(F)(F)F
• InChI: InChI=1/C12H14F3N5O3S/c13-12(14,15)2-24-1-5-7(21)8(22)11(23-5)20-4-19-6-9(16)17-3-18-10(6)20/h3-5,7-8,11,21-22H,1-2H2,(H2,16,17,18)/t5-,7+,8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=92.6991 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.336 g/mol
• logS: -3.24009
• SlogP: 0.8386
• Reactive groups: 0

Topological Properties

• Globularity: 0.0676345
• Sterimol/B1: 2.14009
• Sterimol/B2: 4.76152
• Sterimol/B3: 5.0179
• Sterimol/B4: 5.13356
• Sterimol/L: 16.6063

Surface and Volume Properties

• Accessible surface: 560.685
• Positive charged surface: 358.49
• Negative charged surface: 202.195
• Volume: 279.75
• Hydrophobic surface: 186.975
• Hydrophilic surface: 373.71

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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