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


NCID-ZINC05545763

 MMsINC code: MMs02473816
Type: Neutral
Formula: C20H14N6O4S
SMILES:   SC1=NC(=O)c2nc([nH]c2N1)/C(/NC(=O)c1ccccc1)=C\c1ccc([N+](=O)
[O-])cc1
InChI:   InChI=1/C20H14N6O4S/c27-18(12-4-2-1-3-5-12)21-14(10-11-6-8-13(9-7-11)26(29)30)16-22-15-17(23-16)24-20(31)25-19(15)28/h1-10H,(H,21,27)(H3,22,23,24,25,28,31)/b14-10-

Download   format file 
Drug Similarity  |  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)=175.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.436 g/mol  logS: -7.17962  SlogP: 3.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421333  Sterimol/B1: 2.43036  Sterimol/B2: 3.35008  Sterimol/B3: 3.80471
  Sterimol/B4: 10.8097  Sterimol/L: 18.3412 
 
 Surface and Volume Properties
  Accessible surface: 663.098  Positive charged surface: 285.88  Negative charged surface: 377.218  Volume: 365.875
  Hydrophobic surface: 371.645  Hydrophilic surface: 291.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.