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NCID-ZINC05544330

 MMsINC code: MMs02473271
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)=56.9952 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: 0.0174636  Sterimol/B1: 2.63726  Sterimol/B2: 2.63887  Sterimol/B3: 2.78221
  Sterimol/B4: 4.6392  Sterimol/L: 12.0108 
 
 Surface and Volume Properties
  Accessible surface: 368.628  Positive charged surface: 95.9786  Negative charged surface: 272.649  Volume: 165.625
  Hydrophobic surface: 193.638  Hydrophilic surface: 174.99
 
 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