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


PUBCHEM-ZINC05289964

 MMsINC code: MMs03233849
Type: Neutral
Formula: C12H21NO5S
SMILES:   S=C(OC1CCCCC1)NC1OCC(O)C(O)C1O
InChI:   InChI=1/C12H21NO5S/c14-8-6-17-11(10(16)9(8)15)13-12(19)18-7-4-2-1-3-5-7/h7-11,14-16H,1-6H2,(H,13,19)/t8-,9-,10+,11+/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)=71.8217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.368 g/mol  logS: -2.11062  SlogP: -0.3508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472231  Sterimol/B1: 3.13036  Sterimol/B2: 3.78612  Sterimol/B3: 3.90927
  Sterimol/B4: 4.476  Sterimol/L: 15.6459 
 
 Surface and Volume Properties
  Accessible surface: 512.936  Positive charged surface: 366.059  Negative charged surface: 146.877  Volume: 260.625
  Hydrophobic surface: 301.124  Hydrophilic surface: 211.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.