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PUBCHEM-ZINC00334122

 MMsINC code: MMs02657265
Type: Neutral
Formula: C6H6BrNO2S
SMILES:   Brc1sc([N+](=O)[O-])cc1CC
InChI:   InChI=1/C6H6BrNO2S/c1-2-4-3-5(8(9)10)11-6(4)7/h3H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.089 g/mol  logS: -4.21746  SlogP: 2.98117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865587  Sterimol/B1: 2.15341  Sterimol/B2: 2.77811  Sterimol/B3: 3.449
  Sterimol/B4: 5.57362  Sterimol/L: 10.9467 
 
 Surface and Volume Properties
  Accessible surface: 355.557  Positive charged surface: 115.913  Negative charged surface: 239.645  Volume: 161.375
  Hydrophobic surface: 247.998  Hydrophilic surface: 107.559
 
 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.