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PUBCHEM-ZINC05996627

 MMsINC code: MMs03480657
Type: Neutral
Formula: C5H5F3N2S
SMILES:   s1cc(nc1NC)C(F)(F)F
InChI:   InChI=1/C5H5F3N2S/c1-9-4-10-3(2-11-4)5(6,7)8/h2H,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.169 g/mol  logS: -1.86218  SlogP: 2.5151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396232  Sterimol/B1: 2.57675  Sterimol/B2: 2.69109  Sterimol/B3: 3.48413
  Sterimol/B4: 3.7062  Sterimol/L: 10.6484 
 
 Surface and Volume Properties
  Accessible surface: 326.571  Positive charged surface: 151.593  Negative charged surface: 174.979  Volume: 133
  Hydrophobic surface: 164.071  Hydrophilic surface: 162.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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
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Ions/Tautomers related molecules: no related molecules available.