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


NCID-ZINC04887216

 MMsINC code: MMs02412598
Type: Ionized
Formula: C20H12N2O7S2-2
SMILES:   S(=O)(=O)([O-])c1c2c(cc(S(=O)(=O)[O-])cc2N=Nc2c3c(ccc2O)cccc
3)ccc1
InChI:   InChI=1/C20H14N2O7S2/c23-17-9-8-12-4-1-2-6-15(12)20(17)22-21-16-11-14(30(24,25)26)10-13-5-3-7-18(19(13)16)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)=87.1811 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: 0.0829459  Sterimol/B1: 2.51408  Sterimol/B2: 4.85072  Sterimol/B3: 5.23122
  Sterimol/B4: 7.79906  Sterimol/L: 15.6037 
 
 Surface and Volume Properties
  Accessible surface: 615.532  Positive charged surface: 212.629  Negative charged surface: 383.23  Volume: 357.125
  Hydrophobic surface: 403.299  Hydrophilic surface: 212.233
 
 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:


MMs02412597
NCID-ZINC04887216