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


CHEMBRIDGE-ZINC03912720

 MMsINC code: MMs00757700
Type: Neutral
Formula: C11H7N5O2S2
SMILES:   s1c2c(nc1Sc1ncnc(N)c1[N+](=O)[O-])cccc2
InChI:   InChI=1/C11H7N5O2S2/c12-9-8(16(17)18)10(14-5-13-9)20-11-15-6-3-1-2-4-7(6)19-11/h1-5H,(H2,12,13,14)

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)=64.6462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.342 g/mol  logS: -5.55348  SlogP: 2.7279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00528768  Sterimol/B1: 2.86244  Sterimol/B2: 2.86667  Sterimol/B3: 3.70945
  Sterimol/B4: 4.86754  Sterimol/L: 15.2357 
 
 Surface and Volume Properties
  Accessible surface: 480.901  Positive charged surface: 230.727  Negative charged surface: 250.174  Volume: 243.125
  Hydrophobic surface: 249.677  Hydrophilic surface: 231.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.