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


OTAVA-ZINC05031811

 MMsINC code: MMs02588101
Type: Neutral
Formula: C11H18N2O5S
SMILES:   S1CC(NC(=O)C1CC(=O)NCCOC)C(OC)=O
InChI:   InChI=1/C11H18N2O5S/c1-17-4-3-12-9(14)5-8-10(15)13-7(6-19-8)11(16)18-2/h7-8H,3-6H2,1-2H3,(H,12,14)(H,13,15)/t7-,8-/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)=65.0336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.34 g/mol  logS: -1.50913  SlogP: -1.0877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219231  Sterimol/B1: 3.04699  Sterimol/B2: 3.09706  Sterimol/B3: 3.47886
  Sterimol/B4: 4.47935  Sterimol/L: 18.8396 
 
 Surface and Volume Properties
  Accessible surface: 533.58  Positive charged surface: 416.676  Negative charged surface: 116.904  Volume: 258.75
  Hydrophobic surface: 366.42  Hydrophilic surface: 167.16
 
 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: no related molecules available.