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PUBCHEM-ZINC00483809

 MMsINC code: MMs02691134
Type: Neutral
Formula: C19H20N2OS
SMILES:   s1c2c(CCCCCC2)c(C#N)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C19H20N2OS/c1-13-8-6-7-9-14(13)18(22)21-19-16(12-20)15-10-4-2-3-5-11-17(15)23-19/h6-9H,2-5,10-11H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.037 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: 0.0368622  Sterimol/B1: 2.00395  Sterimol/B2: 2.70948  Sterimol/B3: 4.19833
  Sterimol/B4: 8.04214  Sterimol/L: 16.4803 
 
 Surface and Volume Properties
  Accessible surface: 558.027  Positive charged surface: 343.752  Negative charged surface: 214.275  Volume: 314
  Hydrophobic surface: 474.071  Hydrophilic surface: 83.956
 
 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.