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


IFLAB-ZINC01069941

 MMsINC code: MMs01983120
Type: Neutral
Formula: C19H21ClN2O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)NCC(O)c1ccccc1
InChI:   InChI=1/C19H21ClN2O5S/c20-16-7-6-15(12-18(16)28(25,26)22-8-10-27-11-9-22)19(24)21-13-17(23)14-4-2-1-3-5-14/h1-7,12,17,23H,8-11,13H2,(H,21,24)/t17-/m1/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)=94.7836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.905 g/mol  logS: -4.0357  SlogP: 1.9198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365996  Sterimol/B1: 3.64405  Sterimol/B2: 3.69091  Sterimol/B3: 4.09361
  Sterimol/B4: 5.8969  Sterimol/L: 20.4181 
 
 Surface and Volume Properties
  Accessible surface: 659.187  Positive charged surface: 379.425  Negative charged surface: 279.762  Volume: 366.875
  Hydrophobic surface: 512.8  Hydrophilic surface: 146.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.