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


APOLLO-ZINC04289187

 MMsINC code: MMs00058671
Type: Neutral
Formula: C7H7ClN2O2S
SMILES:   ClC/C(=N/OC(=O)c1sccc1)/N
InChI:   InChI=1/C7H7ClN2O2S/c8-4-6(9)10-12-7(11)5-2-1-3-13-5/h1-3H,4H2,(H2,9,10)

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)=71.5002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.664 g/mol  logS: -2.73228  SlogP: 1.4159  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00734575  Sterimol/B1: 2.37355  Sterimol/B2: 2.37556  Sterimol/B3: 3.82836
  Sterimol/B4: 4.13294  Sterimol/L: 12.7542 
 
 Surface and Volume Properties
  Accessible surface: 399.765  Positive charged surface: 182.857  Negative charged surface: 216.907  Volume: 177.875
  Hydrophobic surface: 220.643  Hydrophilic surface: 179.122
 
 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.