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


PUBCHEM-ZINC01352452

 MMsINC code: MMs02798645
Type: Neutral
Formula: C19H19N3OS
SMILES:   S(CC(=O)NCc1ccccc1)c1nc2nc(cc(c2cc1)C)C
InChI:   InChI=1/C19H19N3OS/c1-13-10-14(2)21-19-16(13)8-9-18(22-19)24-12-17(23)20-11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,20,23)

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)=64.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -6.48534  SlogP: 3.92154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282146  Sterimol/B1: 3.61714  Sterimol/B2: 3.62069  Sterimol/B3: 4.66895
  Sterimol/B4: 6.14925  Sterimol/L: 18.501 
 
 Surface and Volume Properties
  Accessible surface: 632.038  Positive charged surface: 372.111  Negative charged surface: 254.616  Volume: 330.125
  Hydrophobic surface: 511.104  Hydrophilic surface: 120.934
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.