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


PUBCHEM-ZINC01081222

 MMsINC code: MMs02765933
Type: Ionized
Formula: C7H6ClN2O3S-
SMILES:   ClCC(=O)Nc1scc(n1)CC(=O)[O-]
InChI:   InChI=1/C7H7ClN2O3S/c8-2-5(11)10-7-9-4(3-14-7)1-6(12)13/h3H,1-2H2,(H,12,13)(H,9,10,11)/p-1

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)=13.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.655 g/mol  logS: -2.26786  SlogP: -0.38723  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.049244  Sterimol/B1: 2.59264  Sterimol/B2: 3.19084  Sterimol/B3: 3.50292
  Sterimol/B4: 4.74023  Sterimol/L: 12.9818 
 
 Surface and Volume Properties
  Accessible surface: 402.81  Positive charged surface: 159.586  Negative charged surface: 243.224  Volume: 180
  Hydrophobic surface: 170.093  Hydrophilic surface: 232.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02765932
PUBCHEM-ZINC01081222