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


CHEMBLOCK-ZINC04481712

 MMsINC code: MMs00553449
Type: Neutral
Formula: C12H22O4S2
SMILES:   S(=O)(=O)(\C=C\C=C/S(=O)(=O)CCCC)CCCC
InChI:   InChI=1/C12H22O4S2/c1-3-5-9-17(13,14)11-7-8-12-18(15,16)10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b11-7-,12-8+

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)=31.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.436 g/mol  logS: -2.44642  SlogP: 2.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583568  Sterimol/B1: 3.25183  Sterimol/B2: 3.5185  Sterimol/B3: 4.78378
  Sterimol/B4: 7.12696  Sterimol/L: 15.935 
 
 Surface and Volume Properties
  Accessible surface: 557.935  Positive charged surface: 338.543  Negative charged surface: 219.392  Volume: 275
  Hydrophobic surface: 399.596  Hydrophilic surface: 158.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.