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NCID-ZINC04705995

 MMsINC code: MMs02394653
Type: Neutral
Formula: C22H16N4O4S
SMILES:   S(O)(=O)(=O)c1ccc(N=Nc2ccc(N=Nc3c4c(ccc3O)cccc4)cc2)cc1
InChI:   InChI=1/C22H16N4O4S/c27-21-14-5-15-3-1-2-4-20(15)22(21)26-25-17-8-6-16(7-9-17)23-24-18-10-12-19(13-11-18)31(28,29)30/h1-14,27H,(H,28,29,30)/b24-23+,26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.46 g/mol  logS: -6.73648  SlogP: 6.0572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00325403  Sterimol/B1: 2.5729  Sterimol/B2: 2.63217  Sterimol/B3: 3.04264
  Sterimol/B4: 7.85752  Sterimol/L: 22.363 
 
 Surface and Volume Properties
  Accessible surface: 704.842  Positive charged surface: 331.405  Negative charged surface: 362.366  Volume: 375
  Hydrophobic surface: 547.983  Hydrophilic surface: 156.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02394654
NCID-ZINC04705995