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ENAMINE-ZINC06602838

 MMsINC code: MMs01684057
Type: Neutral
Formula: C15H22N2OS
SMILES:   S\1CCN(CCO)/C/1=N/c1c(cccc1CC)CC
InChI:   InChI=1/C15H22N2OS/c1-3-12-6-5-7-13(4-2)14(12)16-15-17(8-10-18)9-11-19-15/h5-7,18H,3-4,8-11H2,1-2H3/b16-15-

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Potential Energy
Epot(MMFF94)=48.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.42 g/mol  logS: -3.92127  SlogP: 2.83994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223803  Sterimol/B1: 2.26677  Sterimol/B2: 3.27727  Sterimol/B3: 4.84072
  Sterimol/B4: 8.79729  Sterimol/L: 12.6092 
 
 Surface and Volume Properties
  Accessible surface: 496.605  Positive charged surface: 369.004  Negative charged surface: 127.601  Volume: 285.625
  Hydrophobic surface: 382.462  Hydrophilic surface: 114.143
 
 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.