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PUBCHEM-ZINC03897228

 MMsINC code: MMs03083689
Type: Neutral
Formula: C13H11N3O6S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])c(cc1)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H11N3O6S/c1-9-2-3-10(8-13(9)16(19)20)14-23(21,22)12-6-4-11(5-7-12)15(17)18/h2-8,14H,1H3

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Potential Energy
Epot(MMFF94)=81.0318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.312 g/mol  logS: -4.78765  SlogP: 2.61222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199356  Sterimol/B1: 3.12328  Sterimol/B2: 3.89628  Sterimol/B3: 5.38125
  Sterimol/B4: 6.75226  Sterimol/L: 13.5531 
 
 Surface and Volume Properties
  Accessible surface: 509.553  Positive charged surface: 195.353  Negative charged surface: 314.2  Volume: 266.625
  Hydrophobic surface: 273.315  Hydrophilic surface: 236.238
 
 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.