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


AURORAFEINCHEMIE-ZINC04772733

 MMsINC code: MMs00470828
Type: Neutral
Formula: C14H28O4S3
SMILES:   S(=O)(CCCCC)C1CS(=O)(=O)CC1S(=O)CCCCC
InChI:   InChI=1/C14H28O4S3/c1-3-5-7-9-19(15)13-11-21(17,18)12-14(13)20(16)10-8-6-4-2/h13-14H,3-12H2,1-2H3/t13-,14+,19+,20-

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)=51.2097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.572 g/mol  logS: -3.49069  SlogP: 2.0298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376393  Sterimol/B1: 2.45966  Sterimol/B2: 3.6879  Sterimol/B3: 3.95956
  Sterimol/B4: 8.70355  Sterimol/L: 19.1319 
 
 Surface and Volume Properties
  Accessible surface: 625.885  Positive charged surface: 431.673  Negative charged surface: 194.212  Volume: 327.5
  Hydrophobic surface: 463.297  Hydrophilic surface: 162.588
 
 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.