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NCID-ZINC04726979

 MMsINC code: MMs02398756
Type: Ionized
Formula: C22H14N4O7S2-2
SMILES:   S(=O)(=O)([O-])c1ccc(N=Nc2ccc(N=Nc3c4c(cc(S(=O)(=O)[O-])cc4)
ccc3O)cc2)cc1
InChI:   InChI=1/C22H16N4O7S2/c27-21-12-1-14-13-19(35(31,32)33)10-11-20(14)22(21)26-25-16-4-2-15(3-5-16)23-24-17-6-8-18(9-7-17)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)=103.911 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: 0.0124951  Sterimol/B1: 2.75904  Sterimol/B2: 3.62024  Sterimol/B3: 3.71327
  Sterimol/B4: 8.21334  Sterimol/L: 22.577 
 
 Surface and Volume Properties
  Accessible surface: 746.369  Positive charged surface: 259.644  Negative charged surface: 475.444  Volume: 408.875
  Hydrophobic surface: 485.86  Hydrophilic surface: 260.509
 
 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:


MMs02398755
NCID-ZINC04726979