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


PUBCHEM-ZINC00576861

 MMsINC code: MMs02708530
Type: Neutral
Formula: C15H14N2S
SMILES:   s1c2c(nc1CNc1ccc(cc1)C)cccc2
InChI:   InChI=1/C15H14N2S/c1-11-6-8-12(9-7-11)16-10-15-17-13-4-2-3-5-14(13)18-15/h2-9,16H,10H2,1H3

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)=61.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.357 g/mol  logS: -3.94009  SlogP: 4.48322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452967  Sterimol/B1: 3.55552  Sterimol/B2: 3.71095  Sterimol/B3: 3.83168
  Sterimol/B4: 3.99076  Sterimol/L: 16.9976 
 
 Surface and Volume Properties
  Accessible surface: 500.631  Positive charged surface: 275.971  Negative charged surface: 224.66  Volume: 251.625
  Hydrophobic surface: 458.34  Hydrophilic surface: 42.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.