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


PUBCHEM-ZINC02913677

 MMsINC code: MMs02958457
Type: Neutral
Formula: C6H15NO3S
SMILES:   S(O)(=O)(=O)CCNCCCC
InChI:   InChI=1/C6H15NO3S/c1-2-3-4-7-5-6-11(8,9)10/h7H,2-6H2,1H3,(H,8,9,10)

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)=-14.2137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.256 g/mol  logS: -0.42223  SlogP: -0.3018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432362  Sterimol/B1: 2.55614  Sterimol/B2: 2.87123  Sterimol/B3: 3.20083
  Sterimol/B4: 3.26091  Sterimol/L: 14.5816 
 
 Surface and Volume Properties
  Accessible surface: 395.606  Positive charged surface: 264.797  Negative charged surface: 130.809  Volume: 168
  Hydrophobic surface: 231.468  Hydrophilic surface: 164.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.