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NCID-ZINC04726981

 MMsINC code: MMs02398759
Type: Neutral
Formula: C22H16N4O7S2
SMILES:   S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(N=Nc2ccc(N=Nc3ccccc3)
cc2)c1O
InChI:   InChI=1/C22H16N4O7S2/c27-22-20(35(31,32)33)13-14-12-18(34(28,29)30)10-11-19(14)21(22)26-25-17-8-6-16(7-9-17)24-23-15-4-2-1-3-5-15/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)=106.333 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: 0.0057811  Sterimol/B1: 2.9875  Sterimol/B2: 3.20449  Sterimol/B3: 5.75955
  Sterimol/B4: 7.97136  Sterimol/L: 21.5582 
 
 Surface and Volume Properties
  Accessible surface: 760.554  Positive charged surface: 324.912  Negative charged surface: 424.571  Volume: 410.625
  Hydrophobic surface: 499.637  Hydrophilic surface: 260.917
 
 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


MMs02398760
NCID-ZINC04726981