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ASINEX-ZINC00306361

 MMsINC code: MMs00115097
Type: Neutral
Formula: C12H16N4O4S
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(N=NN2CCOCC2)cc1
InChI:   InChI=1/C12H16N4O4S/c1-10(17)14-21(18,19)12-4-2-11(3-5-12)13-15-16-6-8-20-9-7-16/h2-5H,6-9H2,1H3,(H,14,17)/b15-13+

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Potential Energy
Epot(MMFF94)=31.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.35 g/mol  logS: -1.95071  SlogP: 0.8423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758952  Sterimol/B1: 2.33617  Sterimol/B2: 2.41165  Sterimol/B3: 5.21582
  Sterimol/B4: 6.34587  Sterimol/L: 15.6494 
 
 Surface and Volume Properties
  Accessible surface: 537.989  Positive charged surface: 350.266  Negative charged surface: 187.723  Volume: 268.125
  Hydrophobic surface: 413.893  Hydrophilic surface: 124.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.