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


NCID-ZINC04804158

 MMsINC code: MMs02408453
Type: Ionized
Formula: C20H12N2O7S2-2
SMILES:   S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])cc2c1cc(N=Nc1c3c(ccc1O)ccc
c3)cc2
InChI:   InChI=1/C20H14N2O7S2/c23-18-8-6-12-3-1-2-4-16(12)20(18)22-21-14-7-5-13-9-15(30(24,25)26)11-19(17(13)10-14)31(27,28)29/h1-11,23H,(H,24,25,26)(H,27,28,29)/p-2/b22-21+

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)=97.3056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.455 g/mol  logS: -6.91467  SlogP: 3.9222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440286  Sterimol/B1: 2.70566  Sterimol/B2: 2.99449  Sterimol/B3: 4.39888
  Sterimol/B4: 7.53795  Sterimol/L: 18.1392 
 
 Surface and Volume Properties
  Accessible surface: 641.993  Positive charged surface: 207.063  Negative charged surface: 415.378  Volume: 361
  Hydrophobic surface: 390.166  Hydrophilic surface: 251.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 6  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02408452
NCID-ZINC04804158