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ASINEX-ZINC04161511

 MMsINC code: MMs00312736
Type: Neutral
Formula: C16H24N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC(C)(C)C)n1CCCC
InChI:   InChI=1/C16H24N4OS2/c1-5-6-9-20-14(12-8-7-10-22-12)18-19-15(20)23-11-13(21)17-16(2,3)4/h7-8,10H,5-6,9,11H2,1-4H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=51.8835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.527 g/mol  logS: -6.00714  SlogP: 4.0799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356038  Sterimol/B1: 2.39862  Sterimol/B2: 2.68475  Sterimol/B3: 4.19036
  Sterimol/B4: 9.39501  Sterimol/L: 18.567 
 
 Surface and Volume Properties
  Accessible surface: 631.128  Positive charged surface: 393.671  Negative charged surface: 237.458  Volume: 341.625
  Hydrophobic surface: 456.299  Hydrophilic surface: 174.829
 
 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.