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CHEMDIV-ZINC00141559

 MMsINC code: MMs00834563
Type: Neutral
Formula: C19H20N2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C19H20N2OS/c1-11-8-12(2)17(13(3)9-11)18(22)21-19-15(10-20)14-6-4-5-7-16(14)23-19/h8-9H,4-7H2,1-3H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=78.3331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -6.18138  SlogP: 4.67608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781302  Sterimol/B1: 4.27317  Sterimol/B2: 4.7347  Sterimol/B3: 4.76202
  Sterimol/B4: 5.13998  Sterimol/L: 17.0576 
 
 Surface and Volume Properties
  Accessible surface: 584.073  Positive charged surface: 361.658  Negative charged surface: 222.415  Volume: 321.125
  Hydrophobic surface: 495.746  Hydrophilic surface: 88.327
 
 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.