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ASINEX-ZINC00053387

 MMsINC code: MMs00065851
Type: Neutral
Formula: C12H16N4O4S
SMILES:   S(=O)(=O)(N(C(=O)C)C(=O)C)c1ccc(N=NN(C)C)cc1
InChI:   InChI=1/C12H16N4O4S/c1-9(17)16(10(2)18)21(19,20)12-7-5-11(6-8-12)13-14-15(3)4/h5-8H,1-4H3/b14-13+

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Potential Energy
Epot(MMFF94)=80.9919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.35 g/mol  logS: -1.94791  SlogP: 1.3306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501486  Sterimol/B1: 2.3873  Sterimol/B2: 3.62508  Sterimol/B3: 3.84268
  Sterimol/B4: 7.02132  Sterimol/L: 14.8836 
 
 Surface and Volume Properties
  Accessible surface: 519.165  Positive charged surface: 319.604  Negative charged surface: 199.561  Volume: 270.375
  Hydrophobic surface: 400.685  Hydrophilic surface: 118.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.