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


PUBCHEM-ZINC06793706

 MMsINC code: MMs03861762
Type: Neutral
Formula: C14H21N3O6S
SMILES:   S(=O)(=O)(NC(C(=O)NN1CCOCC1)CO)c1ccc(OC)cc1
InChI:   InChI=1/C14H21N3O6S/c1-22-11-2-4-12(5-3-11)24(20,21)16-13(10-18)14(19)15-17-6-8-23-9-7-17/h2-5,13,16,18H,6-10H2,1H3,(H,15,19)/t13-/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)=83.2005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.403 g/mol  logS: -1.30762  SlogP: -1.3022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111568  Sterimol/B1: 2.43786  Sterimol/B2: 2.57144  Sterimol/B3: 5.02679
  Sterimol/B4: 8.5713  Sterimol/L: 14.9912 
 
 Surface and Volume Properties
  Accessible surface: 596.925  Positive charged surface: 426.509  Negative charged surface: 170.416  Volume: 311.375
  Hydrophobic surface: 423.155  Hydrophilic surface: 173.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.