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PUBCHEM-ZINC05260135

 MMsINC code: MMs03228589
Type: Neutral
Formula: C13H11N3O6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1[N+](=O)[O-])C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H11N3O6S/c1-9-6-7-10(12(8-9)16(19)20)14-23(21,22)13-5-3-2-4-11(13)15(17)18/h2-8,14H,1H3

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Potential Energy
Epot(MMFF94)=95.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.312 g/mol  logS: -5.1011  SlogP: 2.61222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134411  Sterimol/B1: 2.40182  Sterimol/B2: 3.73408  Sterimol/B3: 4.814
  Sterimol/B4: 7.43379  Sterimol/L: 12.3412 
 
 Surface and Volume Properties
  Accessible surface: 492.35  Positive charged surface: 190.974  Negative charged surface: 301.376  Volume: 263.125
  Hydrophobic surface: 302.603  Hydrophilic surface: 189.747
 
 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.