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ENAMINE-ZINC06820907

 MMsINC code: MMs01700233
Type: Tautomer
Formula: C17H20N2S
SMILES:   s1cccc1/C(=N\C1CC1)/Nc1ccccc1C(C)C
InChI:   InChI=1/C17H20N2S/c1-12(2)14-6-3-4-7-15(14)19-17(18-13-9-10-13)16-8-5-11-20-16/h3-8,11-13H,9-10H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.427 g/mol  logS: -4.9996  SlogP: 4.8926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35095  Sterimol/B1: 2.22837  Sterimol/B2: 4.09107  Sterimol/B3: 6.80045
  Sterimol/B4: 6.81154  Sterimol/L: 12.5857 
 
 Surface and Volume Properties
  Accessible surface: 511.619  Positive charged surface: 301.329  Negative charged surface: 210.29  Volume: 291.875
  Hydrophobic surface: 424.047  Hydrophilic surface: 87.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01700232
ENAMINE-ZINC06820907