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


ASINEX-ZINC04226934

 MMsINC code: MMs00319292
Type: Neutral
Formula: C6H13NO3S
SMILES:   S1(=O)(=O)CC(NCC)C(O)C1
InChI:   InChI=1/C6H13NO3S/c1-2-7-5-3-11(9,10)4-6(5)8/h5-8H,2-4H2,1H3/t5-,6+/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)=15.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.24 g/mol  logS: 0.25784  SlogP: -1.2462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143172  Sterimol/B1: 3.07291  Sterimol/B2: 3.13824  Sterimol/B3: 3.60116
  Sterimol/B4: 4.169  Sterimol/L: 10.9075 
 
 Surface and Volume Properties
  Accessible surface: 355.893  Positive charged surface: 228.864  Negative charged surface: 127.029  Volume: 157.625
  Hydrophobic surface: 202.773  Hydrophilic surface: 153.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00319293
ASINEX-ZINC04226934