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


KEYORGANICS-ZINC01390180

 MMsINC code: MMs02099107
Type: Neutral
Formula: C19H16N2S
SMILES:   S(Cc1ccccc1)c1nnc-2c(c1)CCc1c-2cccc1
InChI:   InChI=1/C19H16N2S/c1-2-6-14(7-3-1)13-22-18-12-16-11-10-15-8-4-5-9-17(15)19(16)21-20-18/h1-9,12H,10-11,13H2

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)=74.1625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.417 g/mol  logS: -6.14765  SlogP: 4.80084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371136  Sterimol/B1: 3.59517  Sterimol/B2: 3.60521  Sterimol/B3: 4.62242
  Sterimol/B4: 4.88212  Sterimol/L: 18.4938 
 
 Surface and Volume Properties
  Accessible surface: 560.311  Positive charged surface: 305.404  Negative charged surface: 249.993  Volume: 297.25
  Hydrophobic surface: 484.752  Hydrophilic surface: 75.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.