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


ALFAAESAR-ZINC04411274

 MMsINC code: MMs00024809
Type: Neutral
Formula: C22H16N4O7S2
SMILES:   S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)c1)ccc(O)c2N=Nc1ccc(N=Nc2ccc
cc2)cc1
InChI:   InChI=1/C22H16N4O7S2/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15/h1-13,27H,(H,28,29,30)(H,31,32,33)/b24-23+,26-25+

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)=135.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.523 g/mol  logS: -6.78655  SlogP: 4.7382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00640045  Sterimol/B1: 2.92385  Sterimol/B2: 3.12653  Sterimol/B3: 4.35828
  Sterimol/B4: 7.01591  Sterimol/L: 21.6756 
 
 Surface and Volume Properties
  Accessible surface: 724.117  Positive charged surface: 332.279  Negative charged surface: 381.393  Volume: 409.625
  Hydrophobic surface: 485.138  Hydrophilic surface: 238.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  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: 3  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00024810
ALFAAESAR-ZINC04411274