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PUBCHEM-ZINC02079926

 MMsINC code: MMs02870515
Type: Neutral
Formula: C19H18N2OS
SMILES:   s1c2c(CCCC2)c(C#N)c1\N=C\c1ccccc1OCC=C
InChI:   InChI=1/C19H18N2OS/c1-2-11-22-17-9-5-3-7-14(17)13-21-19-16(12-20)15-8-4-6-10-18(15)23-19/h2-3,5,7,9,13H,1,4,6,8,10-11H2/b21-13+

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Potential Energy
Epot(MMFF94)=78.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.432 g/mol  logS: -5.26098  SlogP: 4.81392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194032  Sterimol/B1: 2.33174  Sterimol/B2: 2.47867  Sterimol/B3: 3.4789
  Sterimol/B4: 9.45523  Sterimol/L: 16.1908 
 
 Surface and Volume Properties
  Accessible surface: 558.782  Positive charged surface: 359.764  Negative charged surface: 199.017  Volume: 318.125
  Hydrophobic surface: 449.015  Hydrophilic surface: 109.767
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.