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


PUBCHEM-ZINC02015565

 MMsINC code: MMs02851859
Type: Ionized
Formula: C12H20O4S2-2
SMILES:   S(SC(CCCC)C(=O)[O-])C(CCCC)C(=O)[O-]
InChI:   InChI=1/C12H22O4S2/c1-3-5-7-9(11(13)14)17-18-10(12(15)16)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16)/p-2/t9-,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)=41.0237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.42 g/mol  logS: -5.31764  SlogP: 0.9852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.298461  Sterimol/B1: 2.49481  Sterimol/B2: 3.52906  Sterimol/B3: 6.12732
  Sterimol/B4: 8.32272  Sterimol/L: 11.654 
 
 Surface and Volume Properties
  Accessible surface: 527.779  Positive charged surface: 285.703  Negative charged surface: 242.076  Volume: 275
  Hydrophobic surface: 270.258  Hydrophilic surface: 257.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02851858
PUBCHEM-ZINC02015565