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


NCID-ZINC01758055

 MMsINC code: MMs02365751
Type: Neutral
Formula: C8H14O4S
SMILES:   S(C(CC)C(O)=O)C(CC)C(O)=O
InChI:   InChI=1/C8H14O4S/c1-3-5(7(9)10)13-6(4-2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/t5-,6+

Download   format file 
Drug Similarity  |  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)=38.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.262 g/mol  logS: -1.63206  SlogP: 1.446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19932  Sterimol/B1: 3.00457  Sterimol/B2: 4.01454  Sterimol/B3: 4.22367
  Sterimol/B4: 5.18692  Sterimol/L: 10.5782 
 
 Surface and Volume Properties
  Accessible surface: 382.834  Positive charged surface: 243.98  Negative charged surface: 138.854  Volume: 188
  Hydrophobic surface: 176.447  Hydrophilic surface: 206.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02365752
NCID-ZINC01758055