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


PUBCHEM-ZINC06865137

 MMsINC code: MMs03883263
Type: Neutral
Formula: C13H9N5O3S2
SMILES:   s1c2c(nc1NC(=O)CSc1ncccn1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C13H9N5O3S2/c19-11(7-22-12-14-4-1-5-15-12)17-13-16-9-6-8(18(20)21)2-3-10(9)23-13/h1-6H,7H2,(H,16,17,19)

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)=56.4107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.379 g/mol  logS: -5.98439  SlogP: 2.7253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00180902  Sterimol/B1: 2.37317  Sterimol/B2: 2.37693  Sterimol/B3: 3.58185
  Sterimol/B4: 4.77264  Sterimol/L: 20.0673 
 
 Surface and Volume Properties
  Accessible surface: 551.86  Positive charged surface: 287.121  Negative charged surface: 264.739  Volume: 279.125
  Hydrophobic surface: 325.188  Hydrophilic surface: 226.672
 
 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: no related molecules available.