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


ENAMINE-ZINC05718820

MMsINC code: MMs01637072

Type: Ionized
Formula: C13H18N3O5S+
SMILES:   S(=O)(=O)(CC(=O)N1CC[NH+](CC1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H17N3O5S/c1-14-6-8-15(9-7-14)13(17)10-22(20,21)12-5-3-2-4-11(12)16(18)19/h2-5H,6-10H2,1H3/p+1

Download   format file 
Drug Similarity  |  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)=55.3849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.369 g/mol  logS: -2.40472  SlogP: -1.2746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729126  Sterimol/B1: 2.58897  Sterimol/B2: 3.45997  Sterimol/B3: 4.62427
  Sterimol/B4: 6.3535  Sterimol/L: 15.3913 
 
 Surface and Volume Properties
  Accessible surface: 513.785  Positive charged surface: 323.58  Negative charged surface: 190.205  Volume: 284.875
  Hydrophobic surface: 336.989  Hydrophilic surface: 176.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01637071
ENAMINE-ZINC05718820