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


PUBCHEM-ZINC06397227

 MMsINC code: MMs03706454
Type: Neutral
Formula: C16H20ClNO2S
SMILES:   Clc1c2c(cccc2S(=O)(=O)N(CCCCC)C)ccc1
InChI:   InChI=1/C16H20ClNO2S/c1-3-4-5-12-18(2)21(19,20)15-11-7-9-13-8-6-10-14(17)16(13)15/h6-11H,3-5,12H2,1-2H3

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)=104.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.86 g/mol  logS: -5.47003  SlogP: 4.3039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144518  Sterimol/B1: 2.44694  Sterimol/B2: 3.11225  Sterimol/B3: 4.94557
  Sterimol/B4: 7.49375  Sterimol/L: 15.0623 
 
 Surface and Volume Properties
  Accessible surface: 534.959  Positive charged surface: 329.443  Negative charged surface: 196.227  Volume: 300.875
  Hydrophobic surface: 474.845  Hydrophilic surface: 60.114
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.