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OAKWOOD-ZINC04243672

 MMsINC code: MMs02548894
Type: Tautomer
Formula: C8H6F2O2S
SMILES:   s1cccc1C(=O)CC(=O)C(F)F
InChI:   InChI=1/C8H6F2O2S/c9-8(10)6(12)4-5(11)7-2-1-3-13-7/h1-3,8H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.196 g/mol  logS: -2.23784  SlogP: 2.575  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0213985  Sterimol/B1: 2.32674  Sterimol/B2: 2.58029  Sterimol/B3: 3.38439
  Sterimol/B4: 3.92263  Sterimol/L: 12.312 
 
 Surface and Volume Properties
  Accessible surface: 359.719  Positive charged surface: 139.938  Negative charged surface: 219.78  Volume: 159.75
  Hydrophobic surface: 217.851  Hydrophilic surface: 141.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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