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


CHEMBRIDGE-ZINC00454294

 MMsINC code: MMs00620021
Type: Neutral
Formula: C13H16ClNO2S
SMILES:   Clc1ccc(SCC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C13H16ClNO2S/c14-10-3-5-12(6-4-10)18-9-13(16)15-8-11-2-1-7-17-11/h3-6,11H,1-2,7-9H2,(H,15,16)/t11-/m1/s1

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)=51.9472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.795 g/mol  logS: -4.00816  SlogP: 2.7273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232719  Sterimol/B1: 2.70008  Sterimol/B2: 2.73297  Sterimol/B3: 3.40875
  Sterimol/B4: 5.23758  Sterimol/L: 18.1369 
 
 Surface and Volume Properties
  Accessible surface: 527.751  Positive charged surface: 308.722  Negative charged surface: 219.029  Volume: 260
  Hydrophobic surface: 436.767  Hydrophilic surface: 90.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.