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NCID-ZINC04804168

 MMsINC code: MMs02408462
Type: Neutral
Formula: C22H16N4O7S2
SMILES:   S(O)(=O)(=O)c1c2c(ccc1)c(O)ccc2N=Nc1ccc(N=Nc2ccc(S(O)(=O)=O)
cc2)cc1
InChI:   InChI=1/C22H16N4O7S2/c27-20-13-12-19(22-18(20)2-1-3-21(22)35(31,32)33)26-25-15-6-4-14(5-7-15)23-24-16-8-10-17(11-9-16)34(28,29)30/h1-13,27H,(H,28,29,30)(H,31,32,33)/b24-23+,26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.523 g/mol  logS: -6.78655  SlogP: 4.7382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00596521  Sterimol/B1: 2.67132  Sterimol/B2: 3.03278  Sterimol/B3: 3.25025
  Sterimol/B4: 7.7165  Sterimol/L: 22.5618 
 
 Surface and Volume Properties
  Accessible surface: 731.514  Positive charged surface: 335.428  Negative charged surface: 384.977  Volume: 411
  Hydrophobic surface: 482.151  Hydrophilic surface: 249.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  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: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02408463
NCID-ZINC04804168