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


PUBCHEM-ZINC06145800

 MMsINC code: MMs03563007
Type: Neutral
Formula: C13H17N3O5S2
SMILES:   S1CCN=C1NC(=O)C(NS(=O)(=O)c1ccc(OC)cc1)CO
InChI:   InChI=1/C13H17N3O5S2/c1-21-9-2-4-10(5-3-9)23(19,20)16-11(8-17)12(18)15-13-14-6-7-22-13/h2-5,11,16-17H,6-8H2,1H3,(H,14,15,18)/t11-/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)=51.7705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.427 g/mol  logS: -2.92203  SlogP: -0.4466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573381  Sterimol/B1: 2.12324  Sterimol/B2: 4.10802  Sterimol/B3: 4.11152
  Sterimol/B4: 7.68333  Sterimol/L: 17.2631 
 
 Surface and Volume Properties
  Accessible surface: 569.007  Positive charged surface: 372.273  Negative charged surface: 196.734  Volume: 297.875
  Hydrophobic surface: 335.129  Hydrophilic surface: 233.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.