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


ENAMINE-ZINC06784883

 MMsINC code: MMs01695975
Type: Ionized
Formula: C13H12N3O5S2-
SMILES:   s1c(ccc1[N+](=O)[O-])C(=O)NC(C)c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C13H13N3O5S2/c1-8(9-2-4-10(5-3-9)23(14,20)21)15-13(17)11-6-7-12(22-11)16(18)19/h2-8H,1H3,(H3,14,15,17,20,21)/p-1/t8-/m1/s1

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)=36.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.387 g/mol  logS: -4.78528  SlogP: 2.2144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849795  Sterimol/B1: 2.15031  Sterimol/B2: 2.43691  Sterimol/B3: 4.8687
  Sterimol/B4: 8.2155  Sterimol/L: 16.199 
 
 Surface and Volume Properties
  Accessible surface: 561.678  Positive charged surface: 208.094  Negative charged surface: 353.584  Volume: 284.5
  Hydrophobic surface: 317.617  Hydrophilic surface: 244.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01695974
ENAMINE-ZINC06784883