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OAKWOOD-ZINC04243674

 MMsINC code: MMs02548901
Type: Tautomer
Formula: C9H5F5O2S
SMILES:   s1cccc1/C(/O)=C\C(=O)C(F)(F)C(F)(F)F
InChI:   InChI=1/C9H5F5O2S/c10-8(11,9(12,13)14)7(16)4-5(15)6-2-1-3-17-6/h1-4,15H/b5-4+

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Potential Energy
Epot(MMFF94)=77.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.193 g/mol  logS: -3.46269  SlogP: 4.2535  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0991016  Sterimol/B1: 3.04996  Sterimol/B2: 3.27115  Sterimol/B3: 3.7039
  Sterimol/B4: 5.13322  Sterimol/L: 12.0684 
 
 Surface and Volume Properties
  Accessible surface: 393.392  Positive charged surface: 115.033  Negative charged surface: 278.359  Volume: 184.625
  Hydrophobic surface: 177.165  Hydrophilic surface: 216.227
 
 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:


MMs02548898
OAKWOOD-ZINC04243674