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


COMGENEX-ZINC04908221

 MMsINC code: MMs01167035
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S(Oc1ccc(cc1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)C)(=O)(=O)CC
InChI:   InChI=1/C19H22N2O6S/c1-4-28(25,26)27-18-11-5-15(6-12-18)13-20(14(2)3)19(22)16-7-9-17(10-8-16)21(23)24/h5-12,14H,4,13H2,1-3H3

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)=293.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -5.23825  SlogP: 3.6405  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0405237  Sterimol/B1: 2.93515  Sterimol/B2: 4.19471  Sterimol/B3: 4.42666
  Sterimol/B4: 4.90242  Sterimol/L: 19.9791 
 
 Surface and Volume Properties
  Accessible surface: 625.92  Positive charged surface: 313.312  Negative charged surface: 312.608  Volume: 353.75
  Hydrophobic surface: 385.276  Hydrophilic surface: 240.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.