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


KEYORGANICS-ZINC00167968

 MMsINC code: MMs02092865
Type: Neutral
Formula: C12H10ClNO3S
SMILES:   Clc1sc(cn1)COc1ccccc1C(OC)=O
InChI:   InChI=1/C12H10ClNO3S/c1-16-11(15)9-4-2-3-5-10(9)17-7-8-6-14-12(13)18-8/h2-6H,7H2,1H3

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)=63.5719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.735 g/mol  logS: -3.94347  SlogP: 3.4285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501527  Sterimol/B1: 1.969  Sterimol/B2: 3.48542  Sterimol/B3: 3.69135
  Sterimol/B4: 8.98397  Sterimol/L: 13.9508 
 
 Surface and Volume Properties
  Accessible surface: 498.42  Positive charged surface: 269.254  Negative charged surface: 229.166  Volume: 238.875
  Hydrophobic surface: 431.945  Hydrophilic surface: 66.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.