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NCID-ZINC04534268

 MMsINC code: MMs02390210
Type: Ionized
Formula: C22H14N4O7S2-2
SMILES:   S(=O)(=O)([O-])c1cc(N=Nc2ccc(S(=O)(=O)[O-])cc2)ccc1N=Nc1c2c(
ccc1O)cccc2
InChI:   InChI=1/C22H16N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)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)=80.953 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: 0.0188797  Sterimol/B1: 2.64242  Sterimol/B2: 3.19085  Sterimol/B3: 4.13622
  Sterimol/B4: 8.76967  Sterimol/L: 21.8734 
 
 Surface and Volume Properties
  Accessible surface: 724.2  Positive charged surface: 257.739  Negative charged surface: 457.024  Volume: 406.125
  Hydrophobic surface: 501.667  Hydrophilic surface: 222.533
 
 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:


MMs02390209
NCID-ZINC04534268