logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC04833557

MMsINC code: MMs00795699

Type: Neutral
Formula: C20H23NO2S
SMILES:   S=C(N1CCCC1)c1cc(OCC)c(OCc2ccccc2)cc1
InChI:   InChI=1/C20H23NO2S/c1-2-22-19-14-17(20(24)21-12-6-7-13-21)10-11-18(19)23-15-16-8-4-3-5-9-16/h3-5,8-11,14H,2,6-7,12-13,15H2,1H3

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=107.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.475 g/mol  logS: -5.64517  SlogP: 4.702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571965  Sterimol/B1: 2.46419  Sterimol/B2: 3.24207  Sterimol/B3: 4.33427
  Sterimol/B4: 9.25766  Sterimol/L: 18.0739 
 
 Surface and Volume Properties
  Accessible surface: 641.53  Positive charged surface: 413.808  Negative charged surface: 227.723  Volume: 342.125
  Hydrophobic surface: 544.351  Hydrophilic surface: 97.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.