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


ENAMINE-ZINC03272605

 MMsINC code: MMs01343433
Type: Neutral
Formula: C23H19ClN2O3S
SMILES:   Clc1ccccc1COc1ccccc1C(=O)Nc1sc2cc(OCC)ccc2n1
InChI:   InChI=1/C23H19ClN2O3S/c1-2-28-16-11-12-19-21(13-16)30-23(25-19)26-22(27)17-8-4-6-10-20(17)29-14-15-7-3-5-9-18(15)24/h3-13H,2,14H2,1H3,(H,25,26,27)

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)=102.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.935 g/mol  logS: -7.57188  SlogP: 6.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00399012  Sterimol/B1: 2.37753  Sterimol/B2: 2.38027  Sterimol/B3: 6.45896
  Sterimol/B4: 7.60478  Sterimol/L: 19.7357 
 
 Surface and Volume Properties
  Accessible surface: 713.86  Positive charged surface: 375.254  Negative charged surface: 338.606  Volume: 396.75
  Hydrophobic surface: 624.088  Hydrophilic surface: 89.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.