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PUBCHEM-ZINC00369736

 MMsINC code: MMs02665218
Type: Neutral
Formula: C19H20N2OS
SMILES:   s1c2c(CCCCCC2)c(C#N)c1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H20N2OS/c1-13-8-10-14(11-9-13)18(22)21-19-16(12-20)15-6-4-2-3-5-7-17(15)23-19/h8-11H,2-7H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.281 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: 0.0290059  Sterimol/B1: 3.26898  Sterimol/B2: 3.59589  Sterimol/B3: 4.28462
  Sterimol/B4: 5.26786  Sterimol/L: 17.4798 
 
 Surface and Volume Properties
  Accessible surface: 567.078  Positive charged surface: 340.944  Negative charged surface: 226.134  Volume: 315.625
  Hydrophobic surface: 469.54  Hydrophilic surface: 97.538
 
 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.