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PUBCHEM-ZINC00082396

 MMsINC code: MMs02632024
Type: Neutral
Formula: C8H5F3O4S
SMILES:   s1ccc(OC(=O)C(F)(F)F)c1C(OC)=O
InChI:   InChI=1/C8H5F3O4S/c1-14-6(12)5-4(2-3-16-5)15-7(13)8(9,10)11/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.184 g/mol  logS: -3.00243  SlogP: 2.4223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273435  Sterimol/B1: 2.36151  Sterimol/B2: 2.85307  Sterimol/B3: 3.34201
  Sterimol/B4: 6.42922  Sterimol/L: 12.5883 
 
 Surface and Volume Properties
  Accessible surface: 407.267  Positive charged surface: 165.284  Negative charged surface: 241.983  Volume: 177.625
  Hydrophobic surface: 223.486  Hydrophilic surface: 183.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.