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


ENAMINE-ZINC03248752

 MMsINC code: MMs01329392
Type: Neutral
Formula: C23H19ClN2O6S
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc(C(OCC(=O)N2CCc3c2cccc3)=O)c(O)cc1
InChI:   InChI=1/C23H19ClN2O6S/c24-18-6-2-3-7-19(18)25-33(30,31)16-9-10-21(27)17(13-16)23(29)32-14-22(28)26-12-11-15-5-1-4-8-20(15)26/h1-10,13,25,27H,11-12,14H2

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)=125.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.932 g/mol  logS: -5.8751  SlogP: 3.59247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061425  Sterimol/B1: 4.04397  Sterimol/B2: 4.0816  Sterimol/B3: 5.45307
  Sterimol/B4: 6.2657  Sterimol/L: 19.5856 
 
 Surface and Volume Properties
  Accessible surface: 722.488  Positive charged surface: 374.065  Negative charged surface: 348.422  Volume: 408.75
  Hydrophobic surface: 535.622  Hydrophilic surface: 186.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.