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NCID-ZINC04804160

 MMsINC code: MMs02408454
Type: Neutral
Formula: C20H14N2O7S2
SMILES:   S(O)(=O)(=O)c1cc(N=Nc2c3c(ccc2O)cccc3)cc2c1cccc2S(O)(=O)=O
InChI:   InChI=1/C20H14N2O7S2/c23-17-9-8-12-4-1-2-5-14(12)20(17)22-21-13-10-16-15(19(11-13)31(27,28)29)6-3-7-18(16)30(24,25)26/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)=106.658 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: 0.00972609  Sterimol/B1: 2.57703  Sterimol/B2: 3.27143  Sterimol/B3: 4.97339
  Sterimol/B4: 6.90325  Sterimol/L: 16.8905 
 
 Surface and Volume Properties
  Accessible surface: 651.102  Positive charged surface: 270.571  Negative charged surface: 358.389  Volume: 360.875
  Hydrophobic surface: 396.359  Hydrophilic surface: 254.743
 
 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


MMs02408455
NCID-ZINC04804160