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ASINEX-ZINC04187766

 MMsINC code: MMs00316234
Type: Neutral
Formula: C11H12N4O5S
SMILES:   S(=O)(=O)(NC(N)=N)c1ccc(NC(=O)\C=C\C(O)=O)cc1
InChI:   InChI=1/C11H12N4O5S/c12-11(13)15-21(19,20)8-3-1-7(2-4-8)14-9(16)5-6-10(17)18/h1-6H,(H,14,16)(H,17,18)(H4,12,13,15)/b6-5+

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Potential Energy
Epot(MMFF94)=-26.3178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.306 g/mol  logS: -2.66178  SlogP: -0.56233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588692  Sterimol/B1: 3.53374  Sterimol/B2: 3.73943  Sterimol/B3: 3.982
  Sterimol/B4: 4.45156  Sterimol/L: 17.1283 
 
 Surface and Volume Properties
  Accessible surface: 515.246  Positive charged surface: 262.606  Negative charged surface: 252.64  Volume: 253.625
  Hydrophobic surface: 175.825  Hydrophilic surface: 339.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00316235
ASINEX-ZINC04187766