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NCID-ZINC04726980

 MMsINC code: MMs02398758
Type: Ionized
Formula: C22H14N4O7S2-2
SMILES:   S(=O)(=O)([O-])c1ccc(N=Nc2ccc(N=Nc3c4cc(S(=O)(=O)[O-])ccc4cc
c3O)cc2)cc1
InChI:   InChI=1/C22H16N4O7S2/c27-21-12-2-14-1-9-19(35(31,32)33)13-20(14)22(21)26-25-16-5-3-15(4-6-16)23-24-17-7-10-18(11-8-17)34(28,29)30/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)=101.468 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: 0.0195012  Sterimol/B1: 3.40607  Sterimol/B2: 3.7521  Sterimol/B3: 5.27442
  Sterimol/B4: 6.63986  Sterimol/L: 21.5398 
 
 Surface and Volume Properties
  Accessible surface: 737.985  Positive charged surface: 255.876  Negative charged surface: 472.016  Volume: 409.875
  Hydrophobic surface: 483.566  Hydrophilic surface: 254.419
 
 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:


MMs02398757
NCID-ZINC04726980