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PUBCHEM-ZINC02058287

 MMsINC code: MMs02867383
Type: Neutral
Formula: C13H11N3O7S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1OC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H11N3O7S/c1-23-13-7-4-10(16(19)20)8-12(13)14-24(21,22)11-5-2-9(3-6-11)15(17)18/h2-8,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.311 g/mol  logS: -4.67756  SlogP: 2.3124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319886  Sterimol/B1: 2.55812  Sterimol/B2: 3.55093  Sterimol/B3: 6.2817
  Sterimol/B4: 8.77512  Sterimol/L: 12.4247 
 
 Surface and Volume Properties
  Accessible surface: 523.559  Positive charged surface: 220.497  Negative charged surface: 303.062  Volume: 272
  Hydrophobic surface: 279.893  Hydrophilic surface: 243.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.