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ENAMINE-ZINC06359136

 MMsINC code: MMs01662270
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1c(cnc1NC(=O)c1ccc(cc1)CC)C
InChI:   InChI=1/C13H14N2OS/c1-3-10-4-6-11(7-5-10)12(16)15-13-14-8-9(2)17-13/h4-8H,3H2,1-2H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=44.5179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -4.12877  SlogP: 3.26619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185056  Sterimol/B1: 2.06167  Sterimol/B2: 3.26261  Sterimol/B3: 3.46822
  Sterimol/B4: 4.36803  Sterimol/L: 16.9496 
 
 Surface and Volume Properties
  Accessible surface: 479.306  Positive charged surface: 284.817  Negative charged surface: 194.488  Volume: 237.125
  Hydrophobic surface: 395.707  Hydrophilic surface: 83.599
 
 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.