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


PUBCHEM-ZINC00567338

 MMsINC code: MMs02705246
Type: Neutral
Formula: C14H18ClNO2S
SMILES:   Clc1ccc(SCCC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C14H18ClNO2S/c15-11-3-5-13(6-4-11)19-9-7-14(17)16-10-12-2-1-8-18-12/h3-6,12H,1-2,7-10H2,(H,16,17)/t12-/m0/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)=38.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.822 g/mol  logS: -3.89008  SlogP: 3.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183385  Sterimol/B1: 2.55674  Sterimol/B2: 2.905  Sterimol/B3: 3.29974
  Sterimol/B4: 5.3107  Sterimol/L: 19.395 
 
 Surface and Volume Properties
  Accessible surface: 560.838  Positive charged surface: 337.417  Negative charged surface: 223.421  Volume: 279.125
  Hydrophobic surface: 469.494  Hydrophilic surface: 91.344
 
 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.