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ENAMINE-ZINC06587295

 MMsINC code: MMs01678999
Type: Neutral
Formula: C16H21N3OS
SMILES:   s1cc(nc1Nc1ccccc1)CN1CC(OC(C1)C)C
InChI:   InChI=1/C16H21N3OS/c1-12-8-19(9-13(2)20-12)10-15-11-21-16(18-15)17-14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3,(H,17,18)/t12-,13+

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Potential Energy
Epot(MMFF94)=90.0653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.43 g/mol  logS: -3.44684  SlogP: 3.7623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619861  Sterimol/B1: 2.38136  Sterimol/B2: 2.75373  Sterimol/B3: 5.19226
  Sterimol/B4: 6.05822  Sterimol/L: 16.9711 
 
 Surface and Volume Properties
  Accessible surface: 568.325  Positive charged surface: 377.976  Negative charged surface: 190.349  Volume: 298
  Hydrophobic surface: 459.923  Hydrophilic surface: 108.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01679000
ENAMINE-ZINC06587295