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PUBCHEM-ZINC02952602

 MMsINC code: MMs02965827
Type: Neutral
Formula: C24H16N2O9S2
SMILES:   S(=O)(=O)(c1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(S(=O)(=O)c3ccc
([N+](=O)[O-])cc3)cc2)cc1
InChI:   InChI=1/C24H16N2O9S2/c27-25(28)17-1-9-21(10-2-17)36(31,32)23-13-5-19(6-14-23)35-20-7-15-24(16-8-20)37(33,34)22-11-3-18(4-12-22)26(29)30/h1-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.529 g/mol  logS: -8.67715  SlogP: 4.9609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502429  Sterimol/B1: 3.0924  Sterimol/B2: 5.12587  Sterimol/B3: 5.58946
  Sterimol/B4: 5.74607  Sterimol/L: 22.581 
 
 Surface and Volume Properties
  Accessible surface: 766.136  Positive charged surface: 276.157  Negative charged surface: 489.98  Volume: 433.625
  Hydrophobic surface: 487.587  Hydrophilic surface: 278.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.