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


ENAMINE-ZINC05936287

 MMsINC code: MMs01645806
Type: Neutral
Formula: C14H15Cl2NO3S
SMILES:   Clc1cc(ccc1Cl)CSCC(OCC(=O)NC1CC1)=O
InChI:   InChI=1/C14H15Cl2NO3S/c15-11-4-1-9(5-12(11)16)7-21-8-14(19)20-6-13(18)17-10-2-3-10/h1,4-5,10H,2-3,6-8H2,(H,17,18)

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)=64.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.25 g/mol  logS: -4.95202  SlogP: 3.3148  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.02961  Sterimol/B1: 2.43839  Sterimol/B2: 3.36999  Sterimol/B3: 3.58397
  Sterimol/B4: 6.01999  Sterimol/L: 20.9458 
 
 Surface and Volume Properties
  Accessible surface: 612.008  Positive charged surface: 319.303  Negative charged surface: 292.706  Volume: 299.75
  Hydrophobic surface: 442.37  Hydrophilic surface: 169.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.