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


NCID-ZINC04803986

 MMsINC code: MMs02408303
Type: Ionized
Formula: C17H12N2O8S2-2
SMILES:   S(=O)(=O)([O-])c1cc2c(ccc(S(=O)(=O)[O-])c2)c(N=Nc2ccccc2OC)c
1O
InChI:   InChI=1/C17H14N2O8S2/c1-27-14-5-3-2-4-13(14)18-19-16-12-7-6-11(28(21,22)23)8-10(12)9-15(17(16)20)29(24,25)26/h2-9,20H,1H3,(H,21,22,23)(H,24,25,26)/p-2/b19-18+

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)=83.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.421 g/mol  logS: -5.08717  SlogP: 2.7776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337098  Sterimol/B1: 2.2657  Sterimol/B2: 4.02289  Sterimol/B3: 4.79116
  Sterimol/B4: 7.29509  Sterimol/L: 15.6808 
 
 Surface and Volume Properties
  Accessible surface: 613.033  Positive charged surface: 238.946  Negative charged surface: 364.111  Volume: 333.125
  Hydrophobic surface: 368.039  Hydrophilic surface: 244.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02408302
NCID-ZINC04803986