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IFLAB-ZINC05154775

 MMsINC code: MMs02076525
Type: Neutral
Formula: C15H18N2OS
SMILES:   S(Cc1ccc(cc1)C)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C15H18N2OS/c1-3-4-13-9-14(18)17-15(16-13)19-10-12-7-5-11(2)6-8-12/h5-9H,3-4,10H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=5.11342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -4.97941  SlogP: 3.66442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560844  Sterimol/B1: 2.12391  Sterimol/B2: 3.50851  Sterimol/B3: 3.63267
  Sterimol/B4: 8.53116  Sterimol/L: 15.7144 
 
 Surface and Volume Properties
  Accessible surface: 540.755  Positive charged surface: 329.022  Negative charged surface: 211.734  Volume: 272
  Hydrophobic surface: 392.479  Hydrophilic surface: 148.276
 
 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.