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ENAMINE-ZINC00497775

 MMsINC code: MMs01231702
Type: Neutral
Formula: C16H20N2OS
SMILES:   s1c(cnc1NC(=O)CC(C)C)Cc1cc(ccc1)C
InChI:   InChI=1/C16H20N2OS/c1-11(2)7-15(19)18-16-17-10-14(20-16)9-13-6-4-5-12(3)8-13/h4-6,8,10-11H,7,9H2,1-3H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=47.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -4.72768  SlogP: 4.02689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071983  Sterimol/B1: 2.1023  Sterimol/B2: 3.5142  Sterimol/B3: 4.30967
  Sterimol/B4: 6.77184  Sterimol/L: 16.7798 
 
 Surface and Volume Properties
  Accessible surface: 564.982  Positive charged surface: 370.732  Negative charged surface: 194.249  Volume: 291.125
  Hydrophobic surface: 465.632  Hydrophilic surface: 99.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.