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


CHEMBRIDGE-ZINC00306290

 MMsINC code: MMs00605119
Type: Neutral
Formula: C16H17ClN2O2S
SMILES:   Clc1ccc(cc1)CNC(=S)Nc1cc(OC)cc(OC)c1
InChI:   InChI=1/C16H17ClN2O2S/c1-20-14-7-13(8-15(9-14)21-2)19-16(22)18-10-11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3,(H2,18,19,22)

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)=96.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.843 g/mol  logS: -5.24778  SlogP: 4.1102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302463  Sterimol/B1: 2.44064  Sterimol/B2: 3.21364  Sterimol/B3: 3.51718
  Sterimol/B4: 7.09795  Sterimol/L: 18.5622 
 
 Surface and Volume Properties
  Accessible surface: 594.193  Positive charged surface: 358.959  Negative charged surface: 235.234  Volume: 308.125
  Hydrophobic surface: 481.751  Hydrophilic surface: 112.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.