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


IFLAB-ZINC03187195

 MMsINC code: MMs02005285
Type: Neutral
Formula: C26H18N2OS
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3ccc(cc3)-c3ccccc3)ccc1)cccc2
InChI:   InChI=1/C26H18N2OS/c29-25(20-15-13-19(14-16-20)18-7-2-1-3-8-18)27-22-10-6-9-21(17-22)26-28-23-11-4-5-12-24(23)30-26/h1-17H,(H,27,29)

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)=123.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.509 g/mol  logS: -9.15202  SlogP: 6.8826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109237  Sterimol/B1: 2.60706  Sterimol/B2: 3.37421  Sterimol/B3: 4.21494
  Sterimol/B4: 7.54095  Sterimol/L: 22.498 
 
 Surface and Volume Properties
  Accessible surface: 694.505  Positive charged surface: 337.613  Negative charged surface: 346.077  Volume: 389.25
  Hydrophobic surface: 635.037  Hydrophilic surface: 59.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.