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CHEMBLOCK-ZINC03082165

 MMsINC code: MMs00535445
Type: Neutral
Formula: C19H20N2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1\N=C\c1ccc(OCCC)cc1
InChI:   InChI=1/C19H20N2OS/c1-2-11-22-15-9-7-14(8-10-15)13-21-19-17(12-20)16-5-3-4-6-18(16)23-19/h7-10,13H,2-6,11H2,1H3/b21-13+

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Potential Energy
Epot(MMFF94)=61.8882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -5.29373  SlogP: 5.03792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00990327  Sterimol/B1: 2.92706  Sterimol/B2: 2.98099  Sterimol/B3: 3.75963
  Sterimol/B4: 6.32119  Sterimol/L: 20.3318 
 
 Surface and Volume Properties
  Accessible surface: 612.968  Positive charged surface: 401.714  Negative charged surface: 211.254  Volume: 326.25
  Hydrophobic surface: 500.265  Hydrophilic surface: 112.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.