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IFLAB-ZINC05155240

 MMsINC code: MMs02077005
Type: Neutral
Formula: C15H18N2OS
SMILES:   S(Cc1cc(ccc1C)C)C=1NC(=O)C(C)=C(N=1)C
InChI:   InChI=1/C15H18N2OS/c1-9-5-6-10(2)13(7-9)8-19-15-16-12(4)11(3)14(18)17-15/h5-7H,8H2,1-4H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=23.2671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -4.75329  SlogP: 3.58274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938044  Sterimol/B1: 2.30832  Sterimol/B2: 3.93337  Sterimol/B3: 4.49104
  Sterimol/B4: 7.14152  Sterimol/L: 15.4454 
 
 Surface and Volume Properties
  Accessible surface: 523.33  Positive charged surface: 314.626  Negative charged surface: 208.704  Volume: 270.25
  Hydrophobic surface: 409.937  Hydrophilic surface: 113.393
 
 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.