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NCID-ZINC04887216

 MMsINC code: MMs02412597
Type: Neutral
Formula: C20H14N2O7S2
SMILES:   S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)cc2N=Nc2c3c(ccc2O)cccc3)ccc1
InChI:   InChI=1/C20H14N2O7S2/c23-17-9-8-12-4-1-2-6-15(12)20(17)22-21-16-11-14(30(24,25)26)10-13-5-3-7-18(19(13)16)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)=123.881 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: 0.0802111  Sterimol/B1: 2.38572  Sterimol/B2: 4.97455  Sterimol/B3: 5.15138
  Sterimol/B4: 7.66184  Sterimol/L: 15.5969 
 
 Surface and Volume Properties
  Accessible surface: 633.894  Positive charged surface: 287.379  Negative charged surface: 323.693  Volume: 360.125
  Hydrophobic surface: 409.276  Hydrophilic surface: 224.618
 
 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


MMs02412598
NCID-ZINC04887216