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CHEMBRIDGE-ZINC02842980

 MMsINC code: MMs00724939
Type: Neutral
Formula: C16H20N2OS
SMILES:   S(Cc1ccccc1)C=1NC(=O)C(CCCC)=C(N=1)C
InChI:   InChI=1/C16H20N2OS/c1-3-4-10-14-12(2)17-16(18-15(14)19)20-11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=9.88622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -5.35111  SlogP: 4.1362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632053  Sterimol/B1: 2.50785  Sterimol/B2: 2.53073  Sterimol/B3: 5.33002
  Sterimol/B4: 5.48544  Sterimol/L: 18.6719 
 
 Surface and Volume Properties
  Accessible surface: 562.958  Positive charged surface: 350.474  Negative charged surface: 212.484  Volume: 290.75
  Hydrophobic surface: 425.329  Hydrophilic surface: 137.629
 
 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.