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


PUBCHEM-ZINC05772654

 MMsINC code: MMs03382050
Type: Neutral
Formula: C11H9NO2S2
SMILES:   S1CC(=O)N=C1SCC(=O)c1ccccc1
InChI:   InChI=1/C11H9NO2S2/c13-9(8-4-2-1-3-5-8)6-15-11-12-10(14)7-16-11/h1-5H,6-7H2

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)=40.1945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.33 g/mol  logS: -4.74774  SlogP: 2.2319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00927461  Sterimol/B1: 2.38007  Sterimol/B2: 2.38502  Sterimol/B3: 3.17344
  Sterimol/B4: 5.32664  Sterimol/L: 14.6072 
 
 Surface and Volume Properties
  Accessible surface: 450.929  Positive charged surface: 212.166  Negative charged surface: 238.763  Volume: 221
  Hydrophobic surface: 264.199  Hydrophilic surface: 186.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.