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


NCID-ZINC01720952

 MMsINC code: MMs02345856
Type: Ionized
Formula: C8H17O3S-
SMILES:   S(=O)(=O)([O-])C(CCCCCC)C
InChI:   InChI=1/C8H18O3S/c1-3-4-5-6-7-8(2)12(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/p-1/t8-/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)=8.89205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.287 g/mol  logS: -2.59968  SlogP: 1.8905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588248  Sterimol/B1: 2.82915  Sterimol/B2: 3.67963  Sterimol/B3: 3.79261
  Sterimol/B4: 4.01187  Sterimol/L: 13.6196 
 
 Surface and Volume Properties
  Accessible surface: 411.559  Positive charged surface: 260.737  Negative charged surface: 150.822  Volume: 187.375
  Hydrophobic surface: 271.425  Hydrophilic surface: 140.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs02345855
NCID-ZINC01720952