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NCID-ZINC05544330

 MMsINC code: MMs02473272
Type: Tautomer
Formula: C8H5F3O2S
SMILES:   s1cc(cc1)C(=O)\C=C(\O)/C(F)(F)F
InChI:   InChI=1/C8H5F3O2S/c9-8(10,11)7(13)3-6(12)5-1-2-14-4-5/h1-4,13H/b7-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.186 g/mol  logS: -2.60643  SlogP: 3.3549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0212208  Sterimol/B1: 2.51137  Sterimol/B2: 2.54628  Sterimol/B3: 2.69937
  Sterimol/B4: 4.62594  Sterimol/L: 11.6693 
 
 Surface and Volume Properties
  Accessible surface: 358.084  Positive charged surface: 100.952  Negative charged surface: 257.132  Volume: 162.75
  Hydrophobic surface: 202.422  Hydrophilic surface: 155.662
 
 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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Parent related molecule:


MMs02473269
NCID-ZINC05544330