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NCID-ZINC04523124

 MMsINC code: MMs02389604
Type: Neutral
Formula: C16H13N3O7S2
SMILES:   S(O)(=O)(=O)c1cc2c(cc(N)c(S(O)(=O)=O)c2)c(O)c1N=Nc1ccccc1
InChI:   InChI=1/C16H13N3O7S2/c17-12-8-11-9(6-13(12)27(21,22)23)7-14(28(24,25)26)15(16(11)20)19-18-10-4-2-1-3-5-10/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.426 g/mol  logS: -4.61463  SlogP: 1.905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010449  Sterimol/B1: 3.26031  Sterimol/B2: 3.26678  Sterimol/B3: 4.08434
  Sterimol/B4: 7.37778  Sterimol/L: 17.9766 
 
 Surface and Volume Properties
  Accessible surface: 601.923  Positive charged surface: 272.293  Negative charged surface: 318.559  Volume: 324.375
  Hydrophobic surface: 306.655  Hydrophilic surface: 295.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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: 1
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Ions/Tautomers related molecules


MMs02389605
NCID-ZINC04523124