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


NCID-ZINC01569416

 MMsINC code: MMs02230069
Type: Neutral
Formula: C19H21ClN2O2S
SMILES:   Clc1ccccc1N1CCN(CC1)C(=S)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H21ClN2O2S/c1-23-17-8-7-14(13-18(17)24-2)19(25)22-11-9-21(10-12-22)16-6-4-3-5-15(16)20/h3-8,13H,9-12H2,1-2H3

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)=200.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.908 g/mol  logS: -5.60256  SlogP: 3.8549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132555  Sterimol/B1: 2.01707  Sterimol/B2: 3.73616  Sterimol/B3: 5.69388
  Sterimol/B4: 7.50394  Sterimol/L: 16.3807 
 
 Surface and Volume Properties
  Accessible surface: 620.403  Positive charged surface: 399.381  Negative charged surface: 221.021  Volume: 350.375
  Hydrophobic surface: 534.962  Hydrophilic surface: 85.441
 
 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.