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


ENAMINE-ZINC03481351

 MMsINC code: MMs01466222
Type: Neutral
Formula: C19H19ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)Nc2ccccc2)=O)cc1
InChI:   InChI=1/C19H19ClN2O5S/c20-14-8-10-16(11-9-14)28(25,26)22-12-4-7-17(22)19(24)27-13-18(23)21-15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,21,23)/t17-/m0/s1

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)=97.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.889 g/mol  logS: -4.98971  SlogP: 2.675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451143  Sterimol/B1: 3.55343  Sterimol/B2: 4.60311  Sterimol/B3: 5.40189
  Sterimol/B4: 7.5083  Sterimol/L: 17.3467 
 
 Surface and Volume Properties
  Accessible surface: 652.676  Positive charged surface: 354.123  Negative charged surface: 298.553  Volume: 360.625
  Hydrophobic surface: 539.155  Hydrophilic surface: 113.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.