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


ENAMINE-ZINC03609779

 MMsINC code: MMs01523629
Type: Neutral
Formula: C19H21ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)Cc2cc(OC)ccc2)cc1
InChI:   InChI=1/C19H21ClN2O4S/c1-26-17-4-2-3-15(13-17)14-19(23)21-9-11-22(12-10-21)27(24,25)18-7-5-16(20)6-8-18/h2-8,13H,9-12,14H2,1H3

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)=86.6456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.906 g/mol  logS: -4.1279  SlogP: 2.42417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682978  Sterimol/B1: 3.08702  Sterimol/B2: 3.61292  Sterimol/B3: 4.07552
  Sterimol/B4: 7.03726  Sterimol/L: 18.6541 
 
 Surface and Volume Properties
  Accessible surface: 655.271  Positive charged surface: 383.25  Negative charged surface: 272.021  Volume: 362.125
  Hydrophobic surface: 565.802  Hydrophilic surface: 89.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.