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


PUBCHEM-ZINC05282930

 MMsINC code: MMs03231413
Type: Neutral
Formula: C7H15NO4S
SMILES:   S1CCNC1C(O)C(O)C(O)CO
InChI:   InChI=1/C7H15NO4S/c9-3-4(10)5(11)6(12)7-8-1-2-13-7/h4-12H,1-3H2/t4-,5-,6-,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)=74.9019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: 0.43123  SlogP: -2.2761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630351  Sterimol/B1: 2.75864  Sterimol/B2: 2.99454  Sterimol/B3: 3.45925
  Sterimol/B4: 3.96602  Sterimol/L: 12.9239 
 
 Surface and Volume Properties
  Accessible surface: 389.704  Positive charged surface: 298.178  Negative charged surface: 91.5257  Volume: 184.25
  Hydrophobic surface: 192.267  Hydrophilic surface: 197.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.