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NCID-ZINC04758264

 MMsINC code: MMs02400574
Type: Neutral
Formula: C22H16N4O4S
SMILES:   S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1ccc(N=Nc3ccccc3)cc1)c(O)cc2
InChI:   InChI=1/C22H16N4O4S/c27-21-13-6-15-14-19(31(28,29)30)11-12-20(15)22(21)26-25-18-9-7-17(8-10-18)24-23-16-4-2-1-3-5-16/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)=113.207 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: 0.00356475  Sterimol/B1: 2.62586  Sterimol/B2: 2.99034  Sterimol/B3: 4.47426
  Sterimol/B4: 6.89434  Sterimol/L: 21.6803 
 
 Surface and Volume Properties
  Accessible surface: 701.453  Positive charged surface: 323.102  Negative charged surface: 367.28  Volume: 376.5
  Hydrophobic surface: 544.821  Hydrophilic surface: 156.632
 
 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


MMs02400575
NCID-ZINC04758264