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CHEMBRIDGE-ZINC04657590

 MMsINC code: MMs00774928
Type: Neutral
Formula: C16H19NOS
SMILES:   S(C)c1ccc(cc1)CNCC(O)c1ccccc1
InChI:   InChI=1/C16H19NOS/c1-19-15-9-7-13(8-10-15)11-17-12-16(18)14-5-3-2-4-6-14/h2-10,16-18H,11-12H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.4 g/mol  logS: -3.71214  SlogP: 3.5936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323985  Sterimol/B1: 2.9909  Sterimol/B2: 2.99601  Sterimol/B3: 3.85974
  Sterimol/B4: 5.21635  Sterimol/L: 18.6163 
 
 Surface and Volume Properties
  Accessible surface: 545.616  Positive charged surface: 314.076  Negative charged surface: 231.54  Volume: 279
  Hydrophobic surface: 447.698  Hydrophilic surface: 97.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00774929
CHEMBRIDGE-ZINC04657590