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


ACROSORGANICS-ZINC02149411

 MMsINC code: MMs00012950
Type: Neutral
Formula: C7H15NO5S
SMILES:   S(O)(=O)(=O)CC(O)CN1CCOCC1
InChI:   InChI=1/C7H15NO5S/c9-7(6-14(10,11)12)5-8-1-3-13-4-2-8/h7,9H,1-6H2,(H,10,11,12)/t7-/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)=37.4478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.265 g/mol  logS: 0.40208  SlogP: -1.9984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918675  Sterimol/B1: 2.47402  Sterimol/B2: 2.76667  Sterimol/B3: 3.66685
  Sterimol/B4: 5.25981  Sterimol/L: 13.2378 
 
 Surface and Volume Properties
  Accessible surface: 403.576  Positive charged surface: 282.941  Negative charged surface: 120.634  Volume: 186.75
  Hydrophobic surface: 234.179  Hydrophilic surface: 169.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.