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ASINEX-ZINC00905392

 MMsINC code: MMs00214662
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)N)n1CCc1ccccc1
InChI:   InChI=1/C16H16N4OS2/c17-14(21)11-23-16-19-18-15(13-7-4-10-22-13)20(16)9-8-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H2,17,21)

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Potential Energy
Epot(MMFF94)=55.5899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -5.91667  SlogP: 3.09307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210796  Sterimol/B1: 2.46858  Sterimol/B2: 2.78416  Sterimol/B3: 3.04333
  Sterimol/B4: 10.9696  Sterimol/L: 15.4492 
 
 Surface and Volume Properties
  Accessible surface: 575.073  Positive charged surface: 309.597  Negative charged surface: 265.476  Volume: 312.375
  Hydrophobic surface: 401.162  Hydrophilic surface: 173.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.