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


ENAMINE-ZINC02656342

 MMsINC code: MMs01279172
Type: Neutral
Formula: C23H21ClN2O6S
SMILES:   Clc1ccc(N(S(=O)(=O)c2cc(ccc2)C(OCC(=O)NCc2occc2)=O)CC=C)cc1
InChI:   InChI=1/C23H21ClN2O6S/c1-2-12-26(19-10-8-18(24)9-11-19)33(29,30)21-7-3-5-17(14-21)23(28)32-16-22(27)25-15-20-6-4-13-31-20/h2-11,13-14H,1,12,15-16H2,(H,25,27)

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)=80.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.948 g/mol  logS: -6.42659  SlogP: 4.0539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447753  Sterimol/B1: 2.097  Sterimol/B2: 4.14937  Sterimol/B3: 5.20925
  Sterimol/B4: 7.89286  Sterimol/L: 23.212 
 
 Surface and Volume Properties
  Accessible surface: 755.443  Positive charged surface: 372.221  Negative charged surface: 383.222  Volume: 426.875
  Hydrophobic surface: 561.467  Hydrophilic surface: 193.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.