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PUBCHEM-ZINC03030332

 MMsINC code: MMs02982961
Type: Neutral
Formula: C6H5NO4S2
SMILES:   s1ccc(SCC(O)=O)c1[N+](=O)[O-]
InChI:   InChI=1/C6H5NO4S2/c8-5(9)3-13-4-1-2-12-6(4)7(10)11/h1-2H,3H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.241 g/mol  logS: -3.15736  SlogP: 1.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127243  Sterimol/B1: 2.37417  Sterimol/B2: 2.37493  Sterimol/B3: 3.14958
  Sterimol/B4: 5.98657  Sterimol/L: 12.0025 
 
 Surface and Volume Properties
  Accessible surface: 367.165  Positive charged surface: 135.519  Negative charged surface: 231.646  Volume: 160.625
  Hydrophobic surface: 167.335  Hydrophilic surface: 199.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02982962
PUBCHEM-ZINC03030332