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


IFLAB-ZINC02694809

 MMsINC code: MMs01994792
Type: Neutral
Formula: C22H14N4O5S2
SMILES:   s1c2cc(S(=O)(=O)N)ccc2nc1NC(=O)c1ccc(N2C(=O)c3c(cccc3)C2=O)c
c1
InChI:   InChI=1/C22H14N4O5S2/c23-33(30,31)14-9-10-17-18(11-14)32-22(24-17)25-19(27)12-5-7-13(8-6-12)26-20(28)15-3-1-2-4-16(15)21(26)29/h1-11H,(H2,23,30,31)(H,24,25,27)

Download   format file 
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)=85.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.509 g/mol  logS: -7.24204  SlogP: 2.9966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00508248  Sterimol/B1: 2.81344  Sterimol/B2: 3.17838  Sterimol/B3: 3.18158
  Sterimol/B4: 5.00251  Sterimol/L: 24.0776 
 
 Surface and Volume Properties
  Accessible surface: 707.396  Positive charged surface: 329.561  Negative charged surface: 377.835  Volume: 390.25
  Hydrophobic surface: 434.801  Hydrophilic surface: 272.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01994793
IFLAB-ZINC02694809