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ENAMINE-ZINC06789044

 MMsINC code: MMs01698559
Type: Neutral
Formula: C19H20N2O2S
SMILES:   s1c2c(nc1COCC(=O)Nc1c(cccc1C)CC)cccc2
InChI:   InChI=1/C19H20N2O2S/c1-3-14-8-6-7-13(2)19(14)21-17(22)11-23-12-18-20-15-9-4-5-10-16(15)24-18/h4-10H,3,11-12H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=100.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -4.8506  SlogP: 4.58879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853838  Sterimol/B1: 2.44893  Sterimol/B2: 3.59678  Sterimol/B3: 4.40376
  Sterimol/B4: 7.94254  Sterimol/L: 17.7633 
 
 Surface and Volume Properties
  Accessible surface: 616.953  Positive charged surface: 363.024  Negative charged surface: 253.929  Volume: 330.375
  Hydrophobic surface: 529.449  Hydrophilic surface: 87.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.