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ASINEX-ZINC02178127

 MMsINC code: MMs00264487
Type: Neutral
Formula: C17H21NO2S
SMILES:   s1cccc1CNCc1cc(OCC)c(OCC=C)cc1
InChI:   InChI=1/C17H21NO2S/c1-3-9-20-16-8-7-14(11-17(16)19-4-2)12-18-13-15-6-5-10-21-15/h3,5-8,10-11,18H,1,4,9,12-13H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.426 g/mol  logS: -3.62415  SlogP: 4.5342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856606  Sterimol/B1: 2.43025  Sterimol/B2: 3.77966  Sterimol/B3: 4.37987
  Sterimol/B4: 8.84668  Sterimol/L: 17.6596 
 
 Surface and Volume Properties
  Accessible surface: 615.364  Positive charged surface: 379.638  Negative charged surface: 235.726  Volume: 309.25
  Hydrophobic surface: 495.908  Hydrophilic surface: 119.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00264488
ASINEX-ZINC02178127