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OAKWOOD-ZINC04243670

 MMsINC code: MMs02548892
Type: Tautomer
Formula: C9H8F2O2S
SMILES:   s1c(ccc1/C(/O)=C\C(=O)C(F)F)C
InChI:   InChI=1/C9H8F2O2S/c1-5-2-3-8(14-5)6(12)4-7(13)9(10)11/h2-4,9,12H,1H3/b6-4+

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Potential Energy
Epot(MMFF94)=63.0659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.223 g/mol  logS: -2.51786  SlogP: 3.20952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0818444  Sterimol/B1: 2.8664  Sterimol/B2: 3.02294  Sterimol/B3: 3.37266
  Sterimol/B4: 5.59563  Sterimol/L: 11.8932 
 
 Surface and Volume Properties
  Accessible surface: 388.243  Positive charged surface: 182.259  Negative charged surface: 205.985  Volume: 178.375
  Hydrophobic surface: 245.74  Hydrophilic surface: 142.503
 
 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:


MMs02548888
OAKWOOD-ZINC04243670