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


CHEMBLOCK-ZINC01424680

 MMsINC code: MMs00520340
Type: Neutral
Formula: C6H10O3S
SMILES:   S1(=O)(=O)CCC(=O)CC1C
InChI:   InChI=1/C6H10O3S/c1-5-4-6(7)2-3-10(5,8)9/h5H,2-4H2,1H3/t5-/m1/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)=5.27812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.209 g/mol  logS: -0.27295  SlogP: 0.1526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2061  Sterimol/B1: 2.97463  Sterimol/B2: 3.43611  Sterimol/B3: 4.17225
  Sterimol/B4: 4.27867  Sterimol/L: 9.0165 
 
 Surface and Volume Properties
  Accessible surface: 309.619  Positive charged surface: 172.791  Negative charged surface: 136.828  Volume: 137.125
  Hydrophobic surface: 184.999  Hydrophilic surface: 124.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.