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APOLLO-ZINC01608352

 MMsINC code: MMs00049600
Type: Neutral
Formula: C6H6BrNO2S
SMILES:   Brc1scc(n1)C(OCC)=O
InChI:   InChI=1/C6H6BrNO2S/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.089 g/mol  logS: -2.8085  SlogP: 2.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254689  Sterimol/B1: 2.3751  Sterimol/B2: 2.37529  Sterimol/B3: 4.32494
  Sterimol/B4: 4.50378  Sterimol/L: 11.9353 
 
 Surface and Volume Properties
  Accessible surface: 385.567  Positive charged surface: 155.884  Negative charged surface: 229.683  Volume: 167.125
  Hydrophobic surface: 300.515  Hydrophilic surface: 85.052
 
 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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Ions/Tautomers related molecules: no related molecules available.