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


PUBCHEM-ZINC05848847

 MMsINC code: MMs03415490
Type: Neutral
Formula: C6H13NO3S2
SMILES:   S(O)(=O)(=O)C1CC(N)CCC1S
InChI:   InChI=1/C6H13NO3S2/c7-4-1-2-5(11)6(3-4)12(8,9)10/h4-6,11H,1-3,7H2,(H,8,9,10)/t4-,5+,6-/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)=13.8816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.306 g/mol  logS: -1.04506  SlogP: -0.5133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213427  Sterimol/B1: 3.2203  Sterimol/B2: 3.37236  Sterimol/B3: 3.86596
  Sterimol/B4: 4.73173  Sterimol/L: 10.5851 
 
 Surface and Volume Properties
  Accessible surface: 357.006  Positive charged surface: 221.779  Negative charged surface: 135.227  Volume: 171.125
  Hydrophobic surface: 162.529  Hydrophilic surface: 194.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.