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PUBCHEM-ZINC00612363

 MMsINC code: MMs02713144
Type: Neutral
Formula: C13H12N2O4S2
SMILES:   S(C)c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H12N2O4S2/c1-20-12-8-4-2-6-10(12)14-21(18,19)13-9-5-3-7-11(13)15(16)17/h2-9,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.381 g/mol  logS: -4.85835  SlogP: 3.1175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109394  Sterimol/B1: 3.55554  Sterimol/B2: 3.74872  Sterimol/B3: 4.57551
  Sterimol/B4: 5.6499  Sterimol/L: 13.843 
 
 Surface and Volume Properties
  Accessible surface: 485.919  Positive charged surface: 206.44  Negative charged surface: 279.479  Volume: 263.125
  Hydrophobic surface: 326.512  Hydrophilic surface: 159.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.