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


ENAMINE-ZINC02646083

 MMsINC code: MMs01272249
Type: Neutral
Formula: C12H11N3O3S2
SMILES:   s1c(cnc1NC(=O)CSc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C12H11N3O3S2/c1-8-6-13-12(20-8)14-11(16)7-19-10-4-2-9(3-5-10)15(17)18/h2-6H,7H2,1H3,(H,13,14,16)

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)=69.0914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.37 g/mol  logS: -4.9777  SlogP: 3.09052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00423507  Sterimol/B1: 2.37628  Sterimol/B2: 2.51205  Sterimol/B3: 3.44621
  Sterimol/B4: 4.49705  Sterimol/L: 19.0514 
 
 Surface and Volume Properties
  Accessible surface: 525.299  Positive charged surface: 252.274  Negative charged surface: 273.025  Volume: 258.875
  Hydrophobic surface: 341.766  Hydrophilic surface: 183.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.