APOLLO-ZINC04277629

MMsINC code: MMs00057803

• Type: Tautomer
• Formula: C₇H₄F₃NO₂S
• SMILES: s1ccnc1/C(/O)=C\C(=O)C(F)(F)F
• InChI: InChI=1/C7H4F3NO2S/c8-7(9,10)5(13)3-4(12)6-11-1-2-14-6/h1-3,12H/b4-3+

Potential Energy
Epot(MMFF94)=70.4175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 223.174 g/mol
• logS: -1.65413
• SlogP: 2.5933
• Reactive groups: 1

Topological Properties

• Globularity: 0.0987602
• Sterimol/B1: 2.26758
• Sterimol/B2: 3.12314
• Sterimol/B3: 4.42292
• Sterimol/B4: 5.12791
• Sterimol/L: 10.7465

Surface and Volume Properties

• Accessible surface: 359.156
• Positive charged surface: 128.499
• Negative charged surface: 230.658
• Volume: 157.25
• Hydrophobic surface: 167.67
• Hydrophilic surface: 191.486

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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