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


ENAMINE-ZINC01656296

 MMsINC code: MMs01243172
Type: Neutral
Formula: C6H7ClN2OS
SMILES:   ClCc1nc(sc1)NC(=O)C
InChI:   InChI=1/C6H7ClN2OS/c1-4(10)8-6-9-5(2-7)3-11-6/h3H,2H2,1H3,(H,8,9,10)

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)=21.6418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.654 g/mol  logS: -1.95746  SlogP: 2.1067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0309688  Sterimol/B1: 2.20443  Sterimol/B2: 2.84431  Sterimol/B3: 3.55575
  Sterimol/B4: 4.13455  Sterimol/L: 12.1004 
 
 Surface and Volume Properties
  Accessible surface: 364.94  Positive charged surface: 177.32  Negative charged surface: 187.619  Volume: 156.875
  Hydrophobic surface: 201.31  Hydrophilic surface: 163.63
 
 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.