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


ASINEX-ZINC04785979

 MMsINC code: MMs00370850
Type: Neutral
Formula: C7H15NO4S
SMILES:   S1(=O)(=O)CC(NCC(O)CO)CC1
InChI:   InChI=1/C7H15NO4S/c9-4-7(10)3-8-6-1-2-13(11,12)5-6/h6-10H,1-5H2/t6-,7-/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)=32.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: 0.58582  SlogP: -1.8837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866439  Sterimol/B1: 2.50011  Sterimol/B2: 3.05114  Sterimol/B3: 3.33176
  Sterimol/B4: 4.75934  Sterimol/L: 12.9652 
 
 Surface and Volume Properties
  Accessible surface: 403.145  Positive charged surface: 264.251  Negative charged surface: 138.894  Volume: 180.75
  Hydrophobic surface: 215.683  Hydrophilic surface: 187.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.