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


MDPI-ZINC03844583

 MMsINC code: MMs02177852
Type: Ionized
Formula: C22H15N4O4S-
SMILES:   S(=O)(=O)([O-])c1cc2c(cc1)c(N=Nc1ccc(O)cc1)c(N=Nc1ccccc1)cc2
InChI:   InChI=1/C22H16N4O4S/c27-18-9-7-17(8-10-18)24-26-22-20-12-11-19(31(28,29)30)14-15(20)6-13-21(22)25-23-16-4-2-1-3-5-16/h1-14,27H,(H,28,29,30)/p-1/b25-23+,26-24+

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)=90.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.452 g/mol  logS: -6.808  SlogP: 6.2803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306624  Sterimol/B1: 2.98943  Sterimol/B2: 3.22328  Sterimol/B3: 3.23123
  Sterimol/B4: 9.71967  Sterimol/L: 17.5286 
 
 Surface and Volume Properties
  Accessible surface: 662.332  Positive charged surface: 285.305  Negative charged surface: 366.21  Volume: 378
  Hydrophobic surface: 500.445  Hydrophilic surface: 161.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02177851
MDPI-ZINC03844583