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


ENAMINE-ZINC06589445

 MMsINC code: MMs01680520
Type: Neutral
Formula: C22H19N5OS
SMILES:   S(c1ncccc1C(=O)Nc1n(ncc1)Cc1ncccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H19N5OS/c1-16-7-9-18(10-8-16)29-22-19(6-4-13-24-22)21(28)26-20-11-14-25-27(20)15-17-5-2-3-12-23-17/h2-14H,15H2,1H3,(H,26,28)

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)=119.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.494 g/mol  logS: -5.03116  SlogP: 4.69972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602852  Sterimol/B1: 3.55377  Sterimol/B2: 4.07475  Sterimol/B3: 4.79255
  Sterimol/B4: 6.28242  Sterimol/L: 20.0658 
 
 Surface and Volume Properties
  Accessible surface: 685.955  Positive charged surface: 445.045  Negative charged surface: 240.91  Volume: 381.375
  Hydrophobic surface: 610.426  Hydrophilic surface: 75.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.