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ALFAAESAR-ZINC04411270

 MMsINC code: MMs00024807
Type: Neutral
Formula: C20H14N2O7S2
SMILES:   S(O)(=O)(=O)c1cc(N=Nc2c3c(cccc3)c(S(O)(=O)=O)cc2)c(O)c2c1ccc
c2
InChI:   InChI=1/C20H14N2O7S2/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.471 g/mol  logS: -6.77163  SlogP: 3.476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00852657  Sterimol/B1: 2.63983  Sterimol/B2: 2.7243  Sterimol/B3: 3.20194
  Sterimol/B4: 7.89329  Sterimol/L: 17.9913 
 
 Surface and Volume Properties
  Accessible surface: 656.126  Positive charged surface: 270.648  Negative charged surface: 363.335  Volume: 360.625
  Hydrophobic surface: 393.78  Hydrophilic surface: 262.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00024808
ALFAAESAR-ZINC04411270