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


NCID-ZINC01764614

 MMsINC code: MMs02369070
Type: Ionized
Formula: C6H11O4S-
SMILES:   S(=O)(=O)([O-])C1CCCCC1O
InChI:   InChI=1/C6H12O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h5-7H,1-4H2,(H,8,9,10)/p-1/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)=2.3067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.216 g/mol  logS: -0.43599  SlogP: -0.1649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203327  Sterimol/B1: 3.0946  Sterimol/B2: 3.23384  Sterimol/B3: 3.772
  Sterimol/B4: 4.00752  Sterimol/L: 9.48718 
 
 Surface and Volume Properties
  Accessible surface: 319.546  Positive charged surface: 181.789  Negative charged surface: 137.758  Volume: 144.375
  Hydrophobic surface: 188.363  Hydrophilic surface: 131.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:  
   
Parent related molecule:


MMs02369069
NCID-ZINC01764614