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


PUBCHEM-ZINC06594821

 MMsINC code: MMs03813182
Type: Neutral
Formula: C18H21ClN2O4S
SMILES:   Clc1c2c(cccc2S(=O)(=O)N2CCN(CC2)CC(OCC)=O)ccc1
InChI:   InChI=1/C18H21ClN2O4S/c1-2-25-17(22)13-20-9-11-21(12-10-20)26(23,24)16-8-4-6-14-5-3-7-15(19)18(14)16/h3-8H,2,9-13H2,1H3

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)=162.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.895 g/mol  logS: -4.69272  SlogP: 2.3626  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0596749  Sterimol/B1: 2.99521  Sterimol/B2: 3.64036  Sterimol/B3: 4.60973
  Sterimol/B4: 5.93335  Sterimol/L: 19.0728 
 
 Surface and Volume Properties
  Accessible surface: 600.845  Positive charged surface: 375.608  Negative charged surface: 215.889  Volume: 343.5
  Hydrophobic surface: 504.285  Hydrophilic surface: 96.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.