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


CHEMBLOCK-ZINC01423685

 MMsINC code: MMs00519826
Type: Neutral
Formula: C13H11N5O3S
SMILES:   s1c2c(nc1NC(=O)C(n1ncc([N+](=O)[O-])c1)C)cccc2
InChI:   InChI=1/C13H11N5O3S/c1-8(17-7-9(6-14-17)18(20)21)12(19)16-13-15-10-4-2-3-5-11(10)22-13/h2-8H,1H3,(H,15,16,19)/t8-/m0/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)=60.7219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.329 g/mol  logS: -4.11565  SlogP: 2.6962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425149  Sterimol/B1: 2.21223  Sterimol/B2: 3.20458  Sterimol/B3: 4.35198
  Sterimol/B4: 6.67118  Sterimol/L: 16.9605 
 
 Surface and Volume Properties
  Accessible surface: 525.376  Positive charged surface: 265.963  Negative charged surface: 259.413  Volume: 264.25
  Hydrophobic surface: 325.24  Hydrophilic surface: 200.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.