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


ENAMINE-ZINC04980373

 MMsINC code: MMs01571955
Type: Neutral
Formula: C19H17N3O6S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)NCc1occc1)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C19H17N3O6S/c1-13-8-9-15(11-18(13)22(24)25)29(26,27)21-17-7-3-2-6-16(17)19(23)20-12-14-5-4-10-28-14/h2-11,21H,12H2,1H3,(H,20,23)

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)=84.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.426 g/mol  logS: -5.66302  SlogP: 3.49342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174056  Sterimol/B1: 2.35693  Sterimol/B2: 3.78948  Sterimol/B3: 6.29118
  Sterimol/B4: 8.31981  Sterimol/L: 16.7341 
 
 Surface and Volume Properties
  Accessible surface: 634.424  Positive charged surface: 295.799  Negative charged surface: 338.626  Volume: 353.875
  Hydrophobic surface: 449.217  Hydrophilic surface: 185.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.