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


CHEMBRIDGE-ZINC02985544

 MMsINC code: MMs00745969
Type: Neutral
Formula: C17H19ClO2S
SMILES:   Clc1ccc(SCCCCOc2cc(OC)ccc2)cc1
InChI:   InChI=1/C17H19ClO2S/c1-19-15-5-4-6-16(13-15)20-11-2-3-12-21-17-9-7-14(18)8-10-17/h4-10,13H,2-3,11-12H2,1H3

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)=64.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.856 g/mol  logS: -5.43921  SlogP: 5.2999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00675412  Sterimol/B1: 2.37473  Sterimol/B2: 2.37859  Sterimol/B3: 3.07937
  Sterimol/B4: 5.21559  Sterimol/L: 21.6746 
 
 Surface and Volume Properties
  Accessible surface: 610.033  Positive charged surface: 352.678  Negative charged surface: 257.355  Volume: 311
  Hydrophobic surface: 558.852  Hydrophilic surface: 51.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.