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PUBCHEM-ZINC03138913

 MMsINC code: MMs03000486
Type: Neutral
Formula: C13H11N3O7S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C13H11N3O7S/c1-23-12-5-3-2-4-10(12)14-24(21,22)13-7-6-9(15(17)18)8-11(13)16(19)20/h2-8,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.979 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: 0.109197  Sterimol/B1: 3.35808  Sterimol/B2: 4.0919  Sterimol/B3: 4.83614
  Sterimol/B4: 5.64895  Sterimol/L: 14.5634 
 
 Surface and Volume Properties
  Accessible surface: 510.838  Positive charged surface: 225.188  Negative charged surface: 285.65  Volume: 271
  Hydrophobic surface: 295.518  Hydrophilic surface: 215.32
 
 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.