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ENAMINE-ZINC03580141

 MMsINC code: MMs01517147
Type: Neutral
Formula: C16H22N4OS2
SMILES:   s1c(nnc1SCC(=O)NC(CC)CC)NCc1ccccc1
InChI:   InChI=1/C16H22N4OS2/c1-3-13(4-2)18-14(21)11-22-16-20-19-15(23-16)17-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,17,19)(H,18,21)

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Potential Energy
Epot(MMFF94)=40.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.511 g/mol  logS: -5.74112  SlogP: 3.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211639  Sterimol/B1: 2.44993  Sterimol/B2: 3.41881  Sterimol/B3: 3.7299
  Sterimol/B4: 7.21786  Sterimol/L: 21.1547 
 
 Surface and Volume Properties
  Accessible surface: 647.257  Positive charged surface: 387.594  Negative charged surface: 259.663  Volume: 336.5
  Hydrophobic surface: 469.529  Hydrophilic surface: 177.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.