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ASINEX-ZINC02594652

 MMsINC code: MMs00275567
Type: Neutral
Formula: C11H7BrO2S
SMILES:   Brc1ccc(OC(=O)c2sccc2)cc1
InChI:   InChI=1/C11H7BrO2S/c12-8-3-5-9(6-4-8)14-11(13)10-2-1-7-15-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.145 g/mol  logS: -4.396  SlogP: 3.7298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509866  Sterimol/B1: 2.76285  Sterimol/B2: 3.32986  Sterimol/B3: 3.87968
  Sterimol/B4: 3.90941  Sterimol/L: 15.0613 
 
 Surface and Volume Properties
  Accessible surface: 446.274  Positive charged surface: 154.396  Negative charged surface: 291.878  Volume: 215.375
  Hydrophobic surface: 411.217  Hydrophilic surface: 35.057
 
 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.