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ENAMINE-ZINC03217568

 MMsINC code: MMs01311161
Type: Neutral
Formula: C17H21NO2S
SMILES:   s1cccc1COCC(O)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C17H21NO2S/c19-16(12-20-13-17-6-3-9-21-17)11-18-8-7-14-4-1-2-5-15(14)10-18/h1-6,9,16,19H,7-8,10-13H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -2.95487  SlogP: 3.21667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467484  Sterimol/B1: 2.92453  Sterimol/B2: 3.33155  Sterimol/B3: 3.8457
  Sterimol/B4: 6.30214  Sterimol/L: 17.4191 
 
 Surface and Volume Properties
  Accessible surface: 588.092  Positive charged surface: 362.902  Negative charged surface: 225.191  Volume: 300.5
  Hydrophobic surface: 529.9  Hydrophilic surface: 58.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01311162
ENAMINE-ZINC03217568