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PUBCHEM-ZINC05670208

 MMsINC code: MMs03341637
Type: Neutral
Formula: C4HBrN2O4S
SMILES:   Brc1sc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C4HBrN2O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.032 g/mol  logS: -4.332  SlogP: 2.327  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.77318e-07  Sterimol/B1: 2.18406  Sterimol/B2: 2.18594  Sterimol/B3: 3.30615
  Sterimol/B4: 5.09687  Sterimol/L: 10.4817 
 
 Surface and Volume Properties
  Accessible surface: 335.077  Positive charged surface: 46.6802  Negative charged surface: 288.397  Volume: 146.875
  Hydrophobic surface: 178.623  Hydrophilic surface: 156.454
 
 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.