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OAKWOOD-ZINC04243672

 MMsINC code: MMs02548895
Type: Tautomer
Formula: C8H6F2O2S
SMILES:   s1cccc1C(=O)\C=C(\O)/C(F)F
InChI:   InChI=1/C8H6F2O2S/c9-8(10)6(12)4-5(11)7-2-1-3-13-7/h1-4,8,12H/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.196 g/mol  logS: -2.20447  SlogP: 3.0577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0155815  Sterimol/B1: 2.30138  Sterimol/B2: 2.6152  Sterimol/B3: 3.07834
  Sterimol/B4: 4.19392  Sterimol/L: 11.7107 
 
 Surface and Volume Properties
  Accessible surface: 363.718  Positive charged surface: 131.539  Negative charged surface: 232.179  Volume: 160.75
  Hydrophobic surface: 219.633  Hydrophilic surface: 144.085
 
 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:


MMs02548893
OAKWOOD-ZINC04243672