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


ENAMINE-ZINC05637592

 MMsINC code: MMs01630287
Type: Neutral
Formula: C13H19N3O5S
SMILES:   S(=O)(=O)(C)c1cc([N+](=O)[O-])c(NCCN2CCOCC2)cc1
InChI:   InChI=1/C13H19N3O5S/c1-22(19,20)11-2-3-12(13(10-11)16(17)18)14-4-5-15-6-8-21-9-7-15/h2-3,10,14H,4-9H2,1H3

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)=106.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.377 g/mol  logS: -2.30163  SlogP: 0.7424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458548  Sterimol/B1: 2.01588  Sterimol/B2: 2.95843  Sterimol/B3: 4.44881
  Sterimol/B4: 6.61553  Sterimol/L: 16.9127 
 
 Surface and Volume Properties
  Accessible surface: 552.364  Positive charged surface: 341.313  Negative charged surface: 211.051  Volume: 283.625
  Hydrophobic surface: 388.589  Hydrophilic surface: 163.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01630288
ENAMINE-ZINC05637592