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OAKWOOD-ZINC04244670

 MMsINC code: MMs02549358
Type: Neutral
Formula: C7H6BrFS
SMILES:   Brc1cc(F)c(cc1)CS
InChI:   InChI=1/C7H6BrFS/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.093 g/mol  logS: -3.73227  SlogP: 3.2844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0611899  Sterimol/B1: 2.43284  Sterimol/B2: 2.44822  Sterimol/B3: 3.4072
  Sterimol/B4: 5.04887  Sterimol/L: 11.7043 
 
 Surface and Volume Properties
  Accessible surface: 353.333  Positive charged surface: 133.43  Negative charged surface: 219.904  Volume: 158.25
  Hydrophobic surface: 293.762  Hydrophilic surface: 59.571
 
 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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Ions/Tautomers related molecules: no related molecules available.