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


PUBCHEM-ZINC05133914

 MMsINC code: MMs03208861
Type: Neutral
Formula: C6H13NO3S
SMILES:   S(O)(=O)(=O)C1CCCCC1N
InChI:   InChI=1/C6H13NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h5-6H,1-4,7H2,(H,8,9,10)/t5-,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)=7.02628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.24 g/mol  logS: -0.25837  SlogP: -0.4216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248188  Sterimol/B1: 3.00619  Sterimol/B2: 3.41878  Sterimol/B3: 3.51384
  Sterimol/B4: 4.05251  Sterimol/L: 10.0819 
 
 Surface and Volume Properties
  Accessible surface: 332.873  Positive charged surface: 216.168  Negative charged surface: 116.705  Volume: 151.125
  Hydrophobic surface: 183.501  Hydrophilic surface: 149.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.