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NCID-ZINC04758332

 MMsINC code: MMs02400645
Type: Neutral
Formula: C22H16N4O4S
SMILES:   S(O)(=O)(=O)c1ccc(N=Nc2ccc(N=Nc3c4c(cccc4)c(O)cc3)cc2)cc1
InChI:   InChI=1/C22H16N4O4S/c27-22-14-13-21(19-3-1-2-4-20(19)22)26-25-16-7-5-15(6-8-16)23-24-17-9-11-18(12-10-17)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)=105.373 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: 0.00309882  Sterimol/B1: 2.4771  Sterimol/B2: 2.59429  Sterimol/B3: 3.00876
  Sterimol/B4: 8.00022  Sterimol/L: 22.6549 
 
 Surface and Volume Properties
  Accessible surface: 707.353  Positive charged surface: 332.9  Negative charged surface: 363.382  Volume: 377.125
  Hydrophobic surface: 541.615  Hydrophilic surface: 165.738
 
 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


MMs02400646
NCID-ZINC04758332