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PUBCHEM-ZINC03137650

 MMsINC code: MMs03000377
Type: Neutral
Formula: C16H18N2OS
SMILES:   S(Cc1ccccc1)C=1NC(=O)C(CC(C)=C)=C(N=1)C
InChI:   InChI=1/C16H18N2OS/c1-11(2)9-14-12(3)17-16(18-15(14)19)20-10-13-7-5-4-6-8-13/h4-8H,1,9-10H2,2-3H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=24.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -5.13354  SlogP: 3.9122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739395  Sterimol/B1: 2.0875  Sterimol/B2: 2.98665  Sterimol/B3: 4.49375
  Sterimol/B4: 6.36274  Sterimol/L: 17.0534 
 
 Surface and Volume Properties
  Accessible surface: 532.87  Positive charged surface: 316.326  Negative charged surface: 216.544  Volume: 283.5
  Hydrophobic surface: 396.834  Hydrophilic surface: 136.036
 
 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.