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IFLAB-ZINC02454564

 MMsINC code: MMs01988748
Type: Neutral
Formula: C6H3F3O2S
SMILES:   s1c(ccc1C(F)(F)F)C(O)=O
InChI:   InChI=1/C6H3F3O2S/c7-6(8,9)4-2-1-3(12-4)5(10)11/h1-2H,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.148 g/mol  logS: -2.37042  SlogP: 2.7766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285758  Sterimol/B1: 2.18283  Sterimol/B2: 2.44903  Sterimol/B3: 2.8157
  Sterimol/B4: 4.69682  Sterimol/L: 10.4664 
 
 Surface and Volume Properties
  Accessible surface: 323.386  Positive charged surface: 91.043  Negative charged surface: 232.343  Volume: 133.25
  Hydrophobic surface: 115.738  Hydrophilic surface: 207.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01988749
IFLAB-ZINC02454564