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ENAMINE-ZINC06587300

 MMsINC code: MMs01679004
Type: Ionized
Formula: C16H22N3OS+
SMILES:   s1cc(nc1Nc1ccccc1)C[NH+]1CC(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)/p+1/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=62.8286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.438 g/mol  logS: -3.42245  SlogP: 2.3452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870364  Sterimol/B1: 2.56304  Sterimol/B2: 3.31012  Sterimol/B3: 5.16433
  Sterimol/B4: 6.92613  Sterimol/L: 16.7721 
 
 Surface and Volume Properties
  Accessible surface: 563.353  Positive charged surface: 376.007  Negative charged surface: 187.346  Volume: 304.125
  Hydrophobic surface: 477.302  Hydrophilic surface: 86.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01679003
ENAMINE-ZINC06587300