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PUBCHEM-ZINC05885773

 MMsINC code: MMs03428886
Type: Neutral
Formula: C16H20N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C=C(N=1)C(C)c1ccccc1
InChI:   InChI=1/C16H20N2OS/c1-4-11(2)20-16-17-14(10-15(19)18-16)12(3)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3,(H,17,18,19)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=28.0026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -4.90057  SlogP: 3.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20288  Sterimol/B1: 3.68499  Sterimol/B2: 4.39942  Sterimol/B3: 4.69997
  Sterimol/B4: 6.75469  Sterimol/L: 13.6885 
 
 Surface and Volume Properties
  Accessible surface: 513.321  Positive charged surface: 307.573  Negative charged surface: 205.748  Volume: 286.875
  Hydrophobic surface: 352.287  Hydrophilic surface: 161.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.