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


ASINEX-ZINC04320891

 MMsINC code: MMs00325617
Type: Neutral
Formula: C8H17NO5S
SMILES:   S1CCNC1C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C8H17NO5S/c10-3-4(11)5(12)6(13)7(14)8-9-1-2-15-8/h4-14H,1-3H2/t4-,5-,6-,7-,8-/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)=95.8911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.292 g/mol  logS: 0.63377  SlogP: -2.9152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517522  Sterimol/B1: 2.89293  Sterimol/B2: 2.95893  Sterimol/B3: 3.60108
  Sterimol/B4: 3.87906  Sterimol/L: 14.2336 
 
 Surface and Volume Properties
  Accessible surface: 422.594  Positive charged surface: 320.316  Negative charged surface: 102.278  Volume: 205.5
  Hydrophobic surface: 200.701  Hydrophilic surface: 221.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.