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PUBCHEM-ZINC00483835

 MMsINC code: MMs02691146
Type: Neutral
Formula: C19H20N2OS
SMILES:   s1c2c(CCCCCC2)c(C#N)c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C19H20N2OS/c1-13-7-6-8-14(11-13)18(22)21-19-16(12-20)15-9-4-2-3-5-10-17(15)23-19/h6-8,11H,2-5,9-10H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=122.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -6.26398  SlogP: 4.83944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301672  Sterimol/B1: 2.52171  Sterimol/B2: 2.98054  Sterimol/B3: 3.88649
  Sterimol/B4: 7.2689  Sterimol/L: 17.0589 
 
 Surface and Volume Properties
  Accessible surface: 567.917  Positive charged surface: 343.09  Negative charged surface: 224.828  Volume: 315.625
  Hydrophobic surface: 472.009  Hydrophilic surface: 95.908
 
 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.