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


NCID-ZINC01232048

 MMsINC code: MMs02218453
Type: Neutral
Formula: C8H12O4S3
SMILES:   S(C(=O)C)C1CS(=O)(=O)CC1SC(=O)C
InChI:   InChI=1/C8H12O4S3/c1-5(9)13-7-3-15(11,12)4-8(7)14-6(2)10/h7-8H,3-4H2,1-2H3/t7-,8-/m0/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)=25.7867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.378 g/mol  logS: -2.62365  SlogP: 0.7114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757812  Sterimol/B1: 2.53245  Sterimol/B2: 3.22227  Sterimol/B3: 3.2865
  Sterimol/B4: 7.50401  Sterimol/L: 13.3013 
 
 Surface and Volume Properties
  Accessible surface: 438.471  Positive charged surface: 209.25  Negative charged surface: 229.221  Volume: 214
  Hydrophobic surface: 251.914  Hydrophilic surface: 186.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.