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


ENAMINE-ZINC03395878

 MMsINC code: MMs01416918
Type: Neutral
Formula: C19H19N3O6S
SMILES:   s1c2c(CCCC2)c(C(OCC(=O)Nc2cc([N+](=O)[O-])ccc2)=O)c1NC(=O)C
InChI:   InChI=1/C19H19N3O6S/c1-11(23)20-18-17(14-7-2-3-8-15(14)29-18)19(25)28-10-16(24)21-12-5-4-6-13(9-12)22(26)27/h4-6,9H,2-3,7-8,10H2,1H3,(H,20,23)(H,21,24)

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)=108.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.442 g/mol  logS: -5.81654  SlogP: 3.28894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723952  Sterimol/B1: 2.10641  Sterimol/B2: 4.24506  Sterimol/B3: 4.3496
  Sterimol/B4: 10.9821  Sterimol/L: 18.5132 
 
 Surface and Volume Properties
  Accessible surface: 681.962  Positive charged surface: 382.582  Negative charged surface: 299.38  Volume: 358.625
  Hydrophobic surface: 478.79  Hydrophilic surface: 203.172
 
 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.