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


ENAMINE-ZINC03322909

 MMsINC code: MMs01371212
Type: Neutral
Formula: C13H9ClN2O3S
SMILES:   Clc1c2c(sc1C(=O)NCC(OCC#N)=O)cccc2
InChI:   InChI=1/C13H9ClN2O3S/c14-11-8-3-1-2-4-9(8)20-12(11)13(18)16-7-10(17)19-6-5-15/h1-4H,6-7H2,(H,16,18)

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)=44.9251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.745 g/mol  logS: -4.70419  SlogP: 2.35128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00555094  Sterimol/B1: 2.37442  Sterimol/B2: 2.37569  Sterimol/B3: 4.35773
  Sterimol/B4: 5.0299  Sterimol/L: 18.6264 
 
 Surface and Volume Properties
  Accessible surface: 527.264  Positive charged surface: 251.436  Negative charged surface: 270.293  Volume: 257.625
  Hydrophobic surface: 341.362  Hydrophilic surface: 185.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.