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


ENAMINE-ZINC06184474

 MMsINC code: MMs01659419
Type: Neutral
Formula: C17H18Cl2N2O2S
SMILES:   Clc1ccc(cc1)/C(=N\S(=O)(=O)c1ccc(Cl)cc1)/N(CC)CC
InChI:   InChI=1/C17H18Cl2N2O2S/c1-3-21(4-2)17(13-5-7-14(18)8-6-13)20-24(22,23)16-11-9-15(19)10-12-16/h5-12H,3-4H2,1-2H3/b20-17-

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)=104.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.315 g/mol  logS: -5.68974  SlogP: 4.4707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260867  Sterimol/B1: 2.17678  Sterimol/B2: 2.54544  Sterimol/B3: 6.21572
  Sterimol/B4: 9.53801  Sterimol/L: 15.7554 
 
 Surface and Volume Properties
  Accessible surface: 593.1  Positive charged surface: 261.429  Negative charged surface: 331.671  Volume: 334.25
  Hydrophobic surface: 506.242  Hydrophilic surface: 86.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.