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


ENAMINE-ZINC03315422

 MMsINC code: MMs01366609
Type: Neutral
Formula: C14H11Cl2NO3S
SMILES:   Clc1cc(NC(=O)COC(=O)c2sccc2C)cc(Cl)c1
InChI:   InChI=1/C14H11Cl2NO3S/c1-8-2-3-21-13(8)14(19)20-7-12(18)17-11-5-9(15)4-10(16)6-11/h2-6H,7H2,1H3,(H,17,18)

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)=62.8961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.218 g/mol  logS: -5.19876  SlogP: 4.15882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154833  Sterimol/B1: 2.2631  Sterimol/B2: 2.78062  Sterimol/B3: 3.45035
  Sterimol/B4: 6.58356  Sterimol/L: 17.5504 
 
 Surface and Volume Properties
  Accessible surface: 563.238  Positive charged surface: 231.329  Negative charged surface: 331.91  Volume: 282.125
  Hydrophobic surface: 485.278  Hydrophilic surface: 77.96
 
 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.