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


PUBCHEM-ZINC03135909

 MMsINC code: MMs02999901
Type: Neutral
Formula: C15H20ClNO5S
SMILES:   ClCCCC(=O)Nc1sc(C(OCC)=O)c(C)c1C(OCC)=O
InChI:   InChI=1/C15H20ClNO5S/c1-4-21-14(19)11-9(3)12(15(20)22-5-2)23-13(11)17-10(18)7-6-8-16/h4-8H2,1-3H3,(H,17,18)

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)=61.4406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.846 g/mol  logS: -4.13222  SlogP: 3.36742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0485974  Sterimol/B1: 2.10926  Sterimol/B2: 2.34439  Sterimol/B3: 4.89741
  Sterimol/B4: 12.6477  Sterimol/L: 15.8384 
 
 Surface and Volume Properties
  Accessible surface: 649.177  Positive charged surface: 398.123  Negative charged surface: 251.054  Volume: 321.875
  Hydrophobic surface: 431.441  Hydrophilic surface: 217.736
 
 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.