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ENAMINE-ZINC04501024

 MMsINC code: MMs01543491
Type: Neutral
Formula: C16H22N4OS
SMILES:   S(CC(=O)NC(C(C)C)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C16H22N4OS/c1-11(2)13(4)18-15(21)9-22-16-19-17-10-20(16)14-8-6-5-7-12(14)3/h5-8,10-11,13H,9H2,1-4H3,(H,18,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=86.2561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.445 g/mol  logS: -4.71539  SlogP: 2.82852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066785  Sterimol/B1: 2.32179  Sterimol/B2: 3.7494  Sterimol/B3: 5.82064
  Sterimol/B4: 5.87397  Sterimol/L: 16.7904 
 
 Surface and Volume Properties
  Accessible surface: 585.941  Positive charged surface: 360.063  Negative charged surface: 225.878  Volume: 311.375
  Hydrophobic surface: 431.855  Hydrophilic surface: 154.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.