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


PUBCHEM-ZINC05526354

 MMsINC code: MMs03297575
Type: Neutral
Formula: C9H10ClNO3S
SMILES:   ClCCC(=O)Nc1ccsc1C(OC)=O
InChI:   InChI=1/C9H10ClNO3S/c1-14-9(13)8-6(3-5-15-8)11-7(12)2-4-10/h3,5H,2,4H2,1H3,(H,11,12)

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)=33.0027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.702 g/mol  logS: -2.42257  SlogP: 2.1021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.020762  Sterimol/B1: 2.41844  Sterimol/B2: 2.44143  Sterimol/B3: 2.74684
  Sterimol/B4: 7.26083  Sterimol/L: 14.3696 
 
 Surface and Volume Properties
  Accessible surface: 439.394  Positive charged surface: 239.898  Negative charged surface: 199.497  Volume: 204.625
  Hydrophobic surface: 300.399  Hydrophilic surface: 138.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.