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PUBCHEM-ZINC03030332

 MMsINC code: MMs02982962
Type: Ionized
Formula: C6H4NO4S2-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.233 g/mol  logS: -3.41781  SlogP: 0.4983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772988  Sterimol/B1: 2.63987  Sterimol/B2: 2.84353  Sterimol/B3: 3.10593
  Sterimol/B4: 5.95448  Sterimol/L: 11.1464 
 
 Surface and Volume Properties
  Accessible surface: 372.449  Positive charged surface: 95.5208  Negative charged surface: 276.928  Volume: 161.5
  Hydrophobic surface: 165.055  Hydrophilic surface: 207.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02982961
PUBCHEM-ZINC03030332