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MDPI-ZINC04235238

 MMsINC code: MMs02184209
Type: Ionized
Formula: C22H19N5O6S2-2
SMILES:   S(=O)(=O)([O-])c1cc(N)ccc1NNc1c2c(cc(S(=O)(=O)[O-])cc2)ccc1N
Nc1ccccc1
InChI:   InChI=1/C22H21N5O6S2/c23-15-7-11-19(21(13-15)35(31,32)33)25-27-22-18-9-8-17(34(28,29)30)12-14(18)6-10-20(22)26-24-16-4-2-1-3-5-16/h1-13,24-27H,23H2,(H,28,29,30)(H,31,32,33)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.555 g/mol  logS: -5.4989  SlogP: 3.1082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116698  Sterimol/B1: 3.38862  Sterimol/B2: 5.02884  Sterimol/B3: 5.90019
  Sterimol/B4: 10.179  Sterimol/L: 16.3152 
 
 Surface and Volume Properties
  Accessible surface: 725.781  Positive charged surface: 309.171  Negative charged surface: 405.833  Volume: 423.75
  Hydrophobic surface: 411.584  Hydrophilic surface: 314.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 0  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: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02184208
MDPI-ZINC04235238