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


PUBCHEM-ZINC06036768

 MMsINC code: MMs03506669
Type: Neutral
Formula: C8H16Cl2O3S
SMILES:   ClC(CC(Cl)C)CCCCS(O)(=O)=O
InChI:   InChI=1/C8H16Cl2O3S/c1-7(9)6-8(10)4-2-3-5-14(11,12)13/h7-8H,2-6H2,1H3,(H,11,12,13)/t7-,8+/m1/s1

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)=23.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.185 g/mol  logS: -2.27594  SlogP: 2.9434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432392  Sterimol/B1: 2.68821  Sterimol/B2: 2.88411  Sterimol/B3: 3.42784
  Sterimol/B4: 4.49315  Sterimol/L: 15.915 
 
 Surface and Volume Properties
  Accessible surface: 463.533  Positive charged surface: 246.288  Negative charged surface: 217.245  Volume: 217.25
  Hydrophobic surface: 229.378  Hydrophilic surface: 234.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03506670
PUBCHEM-ZINC06036768