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


APOLLO-ZINC00160050

 MMsINC code: MMs00045663
Type: Neutral
Formula: C8H8ClNO3S
SMILES:   ClCC(=O)Nc1sccc1C(OC)=O
InChI:   InChI=1/C8H8ClNO3S/c1-13-8(12)5-2-3-14-7(5)10-6(11)4-9/h2-3H,4H2,1H3,(H,10,11)

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)=43.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.675 g/mol  logS: -2.69899  SlogP: 1.712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0189977  Sterimol/B1: 2.05106  Sterimol/B2: 2.37686  Sterimol/B3: 2.37692
  Sterimol/B4: 7.3193  Sterimol/L: 13.5759 
 
 Surface and Volume Properties
  Accessible surface: 411.113  Positive charged surface: 218.591  Negative charged surface: 192.523  Volume: 190.5
  Hydrophobic surface: 269.381  Hydrophilic surface: 141.732
 
 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.