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


CHEMSTAR-ZINC04048250

 MMsINC code: MMs01090570
Type: Neutral
Formula: C28H28N4OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(/C/1=N/c1ccc(N(CC)CC)cc1)
c1ccc(cc1)C
InChI:   InChI=1/C28H28N4OS2/c1-5-31(6-2)21-17-13-20(14-18-21)29-28-32(22-15-11-19(3)12-16-22)26(33)25(35-28)27-30(4)23-9-7-8-10-24(23)34-27/h7-18H,5-6H2,1-4H3/b27-25-,29-28-

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)=183.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.691 g/mol  logS: -8.4328  SlogP: 7.01992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702871  Sterimol/B1: 2.12411  Sterimol/B2: 5.98376  Sterimol/B3: 6.53824
  Sterimol/B4: 10.972  Sterimol/L: 18.8699 
 
 Surface and Volume Properties
  Accessible surface: 810.971  Positive charged surface: 500.145  Negative charged surface: 310.826  Volume: 478.75
  Hydrophobic surface: 665.245  Hydrophilic surface: 145.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.