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NCID-ZINC03953952

 MMsINC code: MMs02382118
Type: Neutral
Formula: C20H14N2O7S2
SMILES:   S(O)(=O)(=O)c1cc(N=[N+]([O-])c2cc(S(O)(=O)=O)c3c(c2)cccc3)cc
2c1cccc2
InChI:   InChI=1/C20H14N2O7S2/c23-22(16-10-14-6-2-4-8-18(14)20(12-16)31(27,28)29)21-15-9-13-5-1-3-7-17(13)19(11-15)30(24,25)26/h1-12H,(H,24,25,26)(H,27,28,29)/b22-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.471 g/mol  logS: -7.46687  SlogP: 3.2807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216704  Sterimol/B1: 2.097  Sterimol/B2: 2.83432  Sterimol/B3: 3.88403
  Sterimol/B4: 8.21748  Sterimol/L: 17.7588 
 
 Surface and Volume Properties
  Accessible surface: 651.904  Positive charged surface: 249.215  Negative charged surface: 379.262  Volume: 357.375
  Hydrophobic surface: 404.724  Hydrophilic surface: 247.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs02382119
NCID-ZINC03953952