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CHEMDIV-ZINC06895148

 MMsINC code: MMs01057224
Type: Tautomer
Formula: C17H23NS
SMILES:   s1cc(CN(Cc2ccccc2)CC)c(CC)c1C
InChI:   InChI=1/C17H23NS/c1-4-17-14(3)19-13-16(17)12-18(5-2)11-15-9-7-6-8-10-15/h6-10,13H,4-5,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.444 g/mol  logS: -3.99427  SlogP: 5.17379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153541  Sterimol/B1: 2.18057  Sterimol/B2: 3.44769  Sterimol/B3: 5.63246
  Sterimol/B4: 6.83049  Sterimol/L: 13.953 
 
 Surface and Volume Properties
  Accessible surface: 515.906  Positive charged surface: 309.359  Negative charged surface: 206.547  Volume: 295.5
  Hydrophobic surface: 467.16  Hydrophilic surface: 48.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01057223
CHEMDIV-ZINC06895148