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PUBCHEM-ZINC04829168

 MMsINC code: MMs03176520
Type: Neutral
Formula: C7H7BrOS
SMILES:   Brc1ccc(S(=O)C)cc1
InChI:   InChI=1/C7H7BrOS/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.102 g/mol  logS: -2.76544  SlogP: 2.1865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971923  Sterimol/B1: 2.26625  Sterimol/B2: 3.36004  Sterimol/B3: 3.81481
  Sterimol/B4: 3.88277  Sterimol/L: 11.7718 
 
 Surface and Volume Properties
  Accessible surface: 356.463  Positive charged surface: 151.476  Negative charged surface: 204.987  Volume: 163.125
  Hydrophobic surface: 302.973  Hydrophilic surface: 53.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.