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


ENAMINE-ZINC02654994

 MMsINC code: MMs01278168
Type: Neutral
Formula: C23H16N4OS
SMILES:   s1c2c(nc1NC(=O)c1n(nc(c1)-c1ccccc1)-c1ccccc1)cccc2
InChI:   InChI=1/C23H16N4OS/c28-22(25-23-24-18-13-7-8-14-21(18)29-23)20-15-19(16-9-3-1-4-10-16)26-27(20)17-11-5-2-6-12-17/h1-15H,(H,24,25,28)

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)=95.2704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.474 g/mol  logS: -7.34373  SlogP: 5.4013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150232  Sterimol/B1: 2.9103  Sterimol/B2: 3.14533  Sterimol/B3: 3.15285
  Sterimol/B4: 10.7065  Sterimol/L: 19.037 
 
 Surface and Volume Properties
  Accessible surface: 668.053  Positive charged surface: 345.494  Negative charged surface: 322.559  Volume: 369.75
  Hydrophobic surface: 582.042  Hydrophilic surface: 86.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.