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NCID-ZINC04726979

 MMsINC code: MMs02398755
Type: Neutral
Formula: C22H16N4O7S2
SMILES:   S(O)(=O)(=O)c1ccc(N=Nc2ccc(N=Nc3c4c(cc(S(O)(=O)=O)cc4)ccc3O)
cc2)cc1
InChI:   InChI=1/C22H16N4O7S2/c27-21-12-1-14-13-19(35(31,32)33)10-11-20(14)22(21)26-25-16-4-2-15(3-5-16)23-24-17-6-8-18(9-7-17)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)=110.394 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: 0.00511886  Sterimol/B1: 2.79096  Sterimol/B2: 2.82412  Sterimol/B3: 3.2174
  Sterimol/B4: 8.73576  Sterimol/L: 23.5258 
 
 Surface and Volume Properties
  Accessible surface: 765.536  Positive charged surface: 332.042  Negative charged surface: 422.423  Volume: 410.375
  Hydrophobic surface: 489.664  Hydrophilic surface: 275.872
 
 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


MMs02398756
NCID-ZINC04726979