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


CHEMBLOCK-ZINC01443195

 MMsINC code: MMs00527429
Type: Neutral
Formula: C15H17ClN2O2S
SMILES:   Clc1ccccc1OCCC=1C(=O)NC(SCC)=NC=1C
InChI:   InChI=1/C15H17ClN2O2S/c1-3-21-15-17-10(2)11(14(19)18-15)8-9-20-13-7-5-4-6-12(13)16/h4-7H,3,8-9H2,1-2H3,(H,17,18,19)

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)=27.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.832 g/mol  logS: -4.81833  SlogP: 3.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815931  Sterimol/B1: 3.40296  Sterimol/B2: 3.61641  Sterimol/B3: 4.97399
  Sterimol/B4: 5.5582  Sterimol/L: 17.7693 
 
 Surface and Volume Properties
  Accessible surface: 579.438  Positive charged surface: 321.644  Negative charged surface: 257.794  Volume: 292.25
  Hydrophobic surface: 440.182  Hydrophilic surface: 139.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.