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ACROSORGANICS-ZINC02584298

 MMsINC code: MMs00014845
Type: Tautomer
Formula: C8H4F6S
SMILES:   Sc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C8H4F6S/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.174 g/mol  logS: -4.51596  SlogP: 4.6359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803559  Sterimol/B1: 2.78049  Sterimol/B2: 2.83751  Sterimol/B3: 2.84112
  Sterimol/B4: 6.6952  Sterimol/L: 9.9499 
 
 Surface and Volume Properties
  Accessible surface: 369.131  Positive charged surface: 73.1575  Negative charged surface: 295.974  Volume: 164
  Hydrophobic surface: 109.236  Hydrophilic surface: 259.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00014844
ACROSORGANICS-ZINC02584298