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ASINEX-ZINC04161513

 MMsINC code: MMs00312738
Type: Neutral
Formula: C16H24N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(C)(C)C)n1CCCOC
InChI:   InChI=1/C16H24N4O2S2/c1-16(2,3)17-13(21)11-24-15-19-18-14(12-7-5-10-23-12)20(15)8-6-9-22-4/h5,7,10H,6,8-9,11H2,1-4H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=58.4319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.526 g/mol  logS: -5.30735  SlogP: 3.3163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318291  Sterimol/B1: 2.09097  Sterimol/B2: 4.86124  Sterimol/B3: 6.28694
  Sterimol/B4: 6.36971  Sterimol/L: 18.4956 
 
 Surface and Volume Properties
  Accessible surface: 645.141  Positive charged surface: 426.55  Negative charged surface: 218.591  Volume: 348.75
  Hydrophobic surface: 486.643  Hydrophilic surface: 158.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.