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


CHEMSTAR-ZINC04062188

 MMsINC code: MMs01091929
Type: Neutral
Formula: C7H7NS2
SMILES:   SC(=S)Nc1ccccc1
InChI:   InChI=1/C7H7NS2/c9-7(10)8-6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)

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)=52.8144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.272 g/mol  logS: -3.86635  SlogP: 2.3132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378292  Sterimol/B1: 2.55373  Sterimol/B2: 3.362  Sterimol/B3: 3.46772
  Sterimol/B4: 4.24772  Sterimol/L: 11.3393 
 
 Surface and Volume Properties
  Accessible surface: 346.135  Positive charged surface: 149.31  Negative charged surface: 196.826  Volume: 153
  Hydrophobic surface: 205.711  Hydrophilic surface: 140.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.