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


ENAMINE-ZINC03295678

 MMsINC code: MMs01355710
Type: Neutral
Formula: C20H22ClNO8S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(O)C)C(OCC(=O)c2cc(OC)ccc2OC)=O)cc1
InChI:   InChI=1/C20H22ClNO8S/c1-12(23)19(22-31(26,27)15-7-4-13(21)5-8-15)20(25)30-11-17(24)16-10-14(28-2)6-9-18(16)29-3/h4-10,12,19,22-23H,11H2,1-3H3/t12-,19+/m0/s1

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)=95.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.914 g/mol  logS: -4.69  SlogP: 1.811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762153  Sterimol/B1: 3.03821  Sterimol/B2: 5.33243  Sterimol/B3: 6.08699
  Sterimol/B4: 6.54739  Sterimol/L: 19.564 
 
 Surface and Volume Properties
  Accessible surface: 728.439  Positive charged surface: 432.177  Negative charged surface: 296.262  Volume: 400.625
  Hydrophobic surface: 524.948  Hydrophilic surface: 203.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.