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


NCID-ZINC05579703

 MMsINC code: MMs02477716
Type: Neutral
Formula: C27H20N4O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(N2C(=N\C(=C/C=C/c3ccccc3)\C2=O)c2cccc
c2)cc1
InChI:   InChI=1/C27H20N4O3S2/c32-26-24(13-7-10-20-8-3-1-4-9-20)29-25(21-11-5-2-6-12-21)31(26)22-14-16-23(17-15-22)36(33,34)30-27-28-18-19-35-27/h1-19H,(H,28,30)/b10-7+,24-13-

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)=142.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.614 g/mol  logS: -8.17155  SlogP: 5.3346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407503  Sterimol/B1: 4.19683  Sterimol/B2: 4.54935  Sterimol/B3: 5.82652
  Sterimol/B4: 8.04182  Sterimol/L: 20.719 
 
 Surface and Volume Properties
  Accessible surface: 784.177  Positive charged surface: 400.305  Negative charged surface: 383.872  Volume: 455.25
  Hydrophobic surface: 620.333  Hydrophilic surface: 163.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.