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PUBCHEM-ZINC02046997

 MMsINC code: MMs02865217
Type: Neutral
Formula: C6H5F3N2O2S
SMILES:   S(=O)(=O)(N)c1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C6H5F3N2O2S/c7-6(8,9)4-1-2-5(11-3-4)14(10,12)13/h1-3H,(H2,10,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.178 g/mol  logS: -1.72116  SlogP: 1.0593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532648  Sterimol/B1: 2.37903  Sterimol/B2: 2.638  Sterimol/B3: 3.53269
  Sterimol/B4: 4.83212  Sterimol/L: 10.9689 
 
 Surface and Volume Properties
  Accessible surface: 359.169  Positive charged surface: 135.703  Negative charged surface: 223.466  Volume: 153
  Hydrophobic surface: 104.427  Hydrophilic surface: 254.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules


MMs02865218
PUBCHEM-ZINC02046997