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ENAMINE-ZINC05156854

 MMsINC code: MMs01593402
Type: Neutral
Formula: C19H26N4OS
SMILES:   s1cc(nc1N1CCN(CC1)C)-c1ccc(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C19H26N4OS/c1-14(2)12-18(24)20-16-6-4-15(5-7-16)17-13-25-19(21-17)23-10-8-22(3)9-11-23/h4-7,13-14H,8-12H2,1-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=132.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -4.66723  SlogP: 3.5465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202405  Sterimol/B1: 2.53863  Sterimol/B2: 2.99167  Sterimol/B3: 3.92694
  Sterimol/B4: 7.15449  Sterimol/L: 20.515 
 
 Surface and Volume Properties
  Accessible surface: 651.657  Positive charged surface: 472.354  Negative charged surface: 179.303  Volume: 356.125
  Hydrophobic surface: 548.379  Hydrophilic surface: 103.278
 
 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


MMs01593403
ENAMINE-ZINC05156854