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PUBCHEM-ZINC02669156

 MMsINC code: MMs02908812
Type: Neutral
Formula: C14H12N2O6S
SMILES:   S(=O)(=O)(C([N+](=O)[O-])Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H12N2O6S/c17-15(18)12-6-8-13(9-7-12)23(21,22)14(16(19)20)10-11-4-2-1-3-5-11/h1-9,14H,10H2/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.324 g/mol  logS: -4.78661  SlogP: 2.21397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109189  Sterimol/B1: 2.3927  Sterimol/B2: 3.65617  Sterimol/B3: 3.88468
  Sterimol/B4: 6.47737  Sterimol/L: 15.0527 
 
 Surface and Volume Properties
  Accessible surface: 504.273  Positive charged surface: 195.081  Negative charged surface: 309.193  Volume: 270.5
  Hydrophobic surface: 326.341  Hydrophilic surface: 177.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.