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OAKWOOD-ZINC02559550

 MMsINC code: MMs02546183
Type: Neutral
Formula: C7H5F3O3S
SMILES:   s1c(C(OC)=O)c(O)cc1C(F)(F)F
InChI:   InChI=1/C7H5F3O3S/c1-13-6(12)5-3(11)2-4(14-5)7(8,9)10/h2,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.174 g/mol  logS: -2.4208  SlogP: 2.5706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300942  Sterimol/B1: 2.4155  Sterimol/B2: 2.84523  Sterimol/B3: 3.00808
  Sterimol/B4: 5.09813  Sterimol/L: 11.706 
 
 Surface and Volume Properties
  Accessible surface: 371.59  Positive charged surface: 165.44  Negative charged surface: 206.15  Volume: 159.375
  Hydrophobic surface: 180.717  Hydrophilic surface: 190.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.