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MDPI-ZINC04235238

 MMsINC code: MMs02184208
Type: Neutral
Formula: C22H21N5O6S2
SMILES:   S(O)(=O)(=O)c1cc(N)ccc1NNc1c2c(cc(S(O)(=O)=O)cc2)ccc1NNc1ccc
cc1
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.571 g/mol  logS: -5.35586  SlogP: 2.662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058428  Sterimol/B1: 3.86054  Sterimol/B2: 4.01015  Sterimol/B3: 7.13466
  Sterimol/B4: 8.49959  Sterimol/L: 17.5676 
 
 Surface and Volume Properties
  Accessible surface: 744.254  Positive charged surface: 352.78  Negative charged surface: 380.373  Volume: 422.625
  Hydrophobic surface: 438.23  Hydrophilic surface: 306.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 11  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02184209
MDPI-ZINC04235238