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NCID-ZINC04726981

 MMsINC code: MMs02398760
Type: Ionized
Formula: C22H14N4O7S2-2
SMILES:   S(=O)(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2)c(N=Nc2ccc(N=Nc3c
cccc3)cc2)c1O
InChI:   InChI=1/C22H16N4O7S2/c27-22-20(35(31,32)33)13-14-12-18(34(28,29)30)10-11-19(14)21(22)26-25-17-8-6-16(7-9-17)24-23-15-4-2-1-3-5-15/h1-13,27H,(H,28,29,30)(H,31,32,33)/p-2/b24-23+,26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.507 g/mol  logS: -6.92959  SlogP: 5.1844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120037  Sterimol/B1: 2.93401  Sterimol/B2: 3.45383  Sterimol/B3: 6.3525
  Sterimol/B4: 6.97596  Sterimol/L: 21.2535 
 
 Surface and Volume Properties
  Accessible surface: 744.066  Positive charged surface: 267.985  Negative charged surface: 465.976  Volume: 407.625
  Hydrophobic surface: 499.696  Hydrophilic surface: 244.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 6  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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Parent related molecule:


MMs02398759
NCID-ZINC04726981