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PUBCHEM-ZINC06485207

 MMsINC code: MMs03761351
Type: Neutral
Formula: C12H12F3N3O3S
SMILES:   S(=O)(=O)(C(F)C(O)(Cn1ncnc1)c1ccc(F)cc1F)C
InChI:   InChI=1/C12H12F3N3O3S/c1-22(20,21)11(15)12(19,5-18-7-16-6-17-18)9-3-2-8(13)4-10(9)14/h2-4,6-7,11,19H,5H2,1H3/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=72.4155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.306 g/mol  logS: -2.3483  SlogP: 1.7821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19782  Sterimol/B1: 2.3251  Sterimol/B2: 3.77676  Sterimol/B3: 3.86553
  Sterimol/B4: 8.48039  Sterimol/L: 13.5248 
 
 Surface and Volume Properties
  Accessible surface: 474.4  Positive charged surface: 269.569  Negative charged surface: 204.832  Volume: 257.375
  Hydrophobic surface: 330.088  Hydrophilic surface: 144.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules: no related molecules available.