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NCID-ZINC04804158

 MMsINC code: MMs02408452
Type: Neutral
Formula: C20H14N2O7S2
SMILES:   S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc2c1cc(N=Nc1c3c(ccc1O)cccc3)cc2
InChI:   InChI=1/C20H14N2O7S2/c23-18-8-6-12-3-1-2-4-16(12)20(18)22-21-14-7-5-13-9-15(30(24,25)26)11-19(17(13)10-14)31(27,28)29/h1-11,23H,(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)=97.6164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.471 g/mol  logS: -6.77163  SlogP: 3.476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00857709  Sterimol/B1: 2.5774  Sterimol/B2: 3.17305  Sterimol/B3: 3.32054
  Sterimol/B4: 7.59887  Sterimol/L: 18.8084 
 
 Surface and Volume Properties
  Accessible surface: 660.578  Positive charged surface: 271.646  Negative charged surface: 366.789  Volume: 362.25
  Hydrophobic surface: 395.621  Hydrophilic surface: 264.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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


MMs02408453
NCID-ZINC04804158