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


CHEMBLOCK-ZINC04717135

 MMsINC code: MMs00572406
Type: Neutral
Formula: C17H19NO2S
SMILES:   s1cccc1C1CCCCC1OC(=O)Nc1ccccc1
InChI:   InChI=1/C17H19NO2S/c19-17(18-13-7-2-1-3-8-13)20-15-10-5-4-9-14(15)16-11-6-12-21-16/h1-3,6-8,11-12,14-15H,4-5,9-10H2,(H,18,19)/t14-,15+/m0/s1

Download   format file 
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)=50.3782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.41 g/mol  logS: -4.44376  SlogP: 5.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112162  Sterimol/B1: 3.17595  Sterimol/B2: 3.94173  Sterimol/B3: 5.60494
  Sterimol/B4: 5.82777  Sterimol/L: 13.9855 
 
 Surface and Volume Properties
  Accessible surface: 550.103  Positive charged surface: 332.556  Negative charged surface: 217.547  Volume: 292.75
  Hydrophobic surface: 517.458  Hydrophilic surface: 32.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.