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


ACROSORGANICS-ZINC04261846

MMsINC code: MMs00016926

Type: Neutral
Formula: C20H14N2O10S3
SMILES:   S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)c1)ccc(O)c2N=Nc1c2c(cccc2)c(
S(O)(=O)=O)cc1
InChI:   InChI=1/C20H14N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/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)=127.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.534 g/mol  logS: -6.8217  SlogP: 2.157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128154  Sterimol/B1: 2.75306  Sterimol/B2: 3.06927  Sterimol/B3: 3.69322
  Sterimol/B4: 8.45083  Sterimol/L: 18.1033 
 
 Surface and Volume Properties
  Accessible surface: 652.586  Positive charged surface: 265.107  Negative charged surface: 369.672  Volume: 392.5
  Hydrophobic surface: 309.586  Hydrophilic surface: 343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00016927
ACROSORGANICS-ZINC04261846