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


IFLAB-ZINC04164054

 MMsINC code: MMs02023569
Type: Neutral
Formula: C21H17N5OS
SMILES:   S(CC(=O)N1CCc2c1cccc2)C1=Nn2c(nnc2-c2ccccc2)C=C1
InChI:   InChI=1/C21H17N5OS/c27-20(25-13-12-15-6-4-5-9-17(15)25)14-28-19-11-10-18-22-23-21(26(18)24-19)16-7-2-1-3-8-16/h1-11H,12-14H2

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)=120.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.467 g/mol  logS: -6.68328  SlogP: 3.45597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00697754  Sterimol/B1: 2.40631  Sterimol/B2: 2.80225  Sterimol/B3: 2.87457
  Sterimol/B4: 6.80746  Sterimol/L: 19.546 
 
 Surface and Volume Properties
  Accessible surface: 636.521  Positive charged surface: 332.901  Negative charged surface: 303.62  Volume: 356.75
  Hydrophobic surface: 506.541  Hydrophilic surface: 129.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.