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ENAMINE-ZINC05862100

 MMsINC code: MMs01643227
Type: Neutral
Formula: C13H17N3S
SMILES:   S1CC(=NN=C1NC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C13H17N3S/c1-9(2)14-13-16-15-12(8-17-13)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=60.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.366 g/mol  logS: -4.48884  SlogP: 2.79992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257668  Sterimol/B1: 2.9619  Sterimol/B2: 3.18241  Sterimol/B3: 3.32432
  Sterimol/B4: 5.02077  Sterimol/L: 15.9627 
 
 Surface and Volume Properties
  Accessible surface: 496.724  Positive charged surface: 299.085  Negative charged surface: 197.639  Volume: 249.875
  Hydrophobic surface: 364.558  Hydrophilic surface: 132.166
 
 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.