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


COMBIBLOCK-ZINC04368841

 MMsINC code: MMs01120423
Type: Neutral
Formula: C5H4ClNO2S
SMILES:   Clc1scc(n1)C(OC)=O
InChI:   InChI=1/C5H4ClNO2S/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3

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)=24.6007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.611 g/mol  logS: -2.12519  SlogP: 1.5831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191256  Sterimol/B1: 2.37457  Sterimol/B2: 2.37542  Sterimol/B3: 3.89024
  Sterimol/B4: 4.28719  Sterimol/L: 10.6593 
 
 Surface and Volume Properties
  Accessible surface: 336.927  Positive charged surface: 145.441  Negative charged surface: 191.485  Volume: 136.625
  Hydrophobic surface: 267.25  Hydrophilic surface: 69.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.