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


NCID-ZINC01572178

 MMsINC code: MMs02232019
Type: Ionized
Formula: C8H12O8S2-2
SMILES:   S(=O)(=O)(CCCCS(=O)(=O)CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C8H14O8S2/c9-7(10)5-17(13,14)3-1-2-4-18(15,16)6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2

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)=-17.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.308 g/mol  logS: -0.729  SlogP: -3.904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460097  Sterimol/B1: 2.72821  Sterimol/B2: 3.07147  Sterimol/B3: 3.07884
  Sterimol/B4: 3.6175  Sterimol/L: 16.5917 
 
 Surface and Volume Properties
  Accessible surface: 485.479  Positive charged surface: 204.65  Negative charged surface: 280.83  Volume: 223.875
  Hydrophobic surface: 187.791  Hydrophilic surface: 297.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 4  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:  
   
Parent related molecule:


MMs02232018
NCID-ZINC01572178