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NCID-ZINC04804166

 MMsINC code: MMs02408460
Type: Neutral
Formula: C22H16N4O7S2
SMILES:   S(O)(=O)(=O)c1cc(N=Nc2ccc(N=Nc3ccc(S(O)(=O)=O)cc3)cc2)c(O)c2
c1cccc2
InChI:   InChI=1/C22H16N4O7S2/c27-22-19-4-2-1-3-18(19)21(35(31,32)33)13-20(22)26-25-15-7-5-14(6-8-15)23-24-16-9-11-17(12-10-16)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)=109.658 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: 0.0042006  Sterimol/B1: 2.59409  Sterimol/B2: 3.31854  Sterimol/B3: 3.70794
  Sterimol/B4: 7.13568  Sterimol/L: 24.2214 
 
 Surface and Volume Properties
  Accessible surface: 764.296  Positive charged surface: 328.547  Negative charged surface: 424.678  Volume: 409.75
  Hydrophobic surface: 493.417  Hydrophilic surface: 270.879
 
 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


MMs02408461
NCID-ZINC04804166