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


PUBCHEM-ZINC05417814

 MMsINC code: MMs03262755
Type: Neutral
Formula: C19H17N3S
SMILES:   s1c(ccc1C)C(n1nnc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C19H17N3S/c1-14-11-12-19(23-14)18(13-15-7-3-2-4-8-15)22-17-10-6-5-9-16(17)20-21-22/h2-12,18H,13H2,1H3/t18-/m0/s1

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)=71.7097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -4.768  SlogP: 4.72879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127062  Sterimol/B1: 2.09556  Sterimol/B2: 3.72036  Sterimol/B3: 3.85018
  Sterimol/B4: 10.1898  Sterimol/L: 14.475 
 
 Surface and Volume Properties
  Accessible surface: 562.429  Positive charged surface: 294.785  Negative charged surface: 267.643  Volume: 315.125
  Hydrophobic surface: 514.541  Hydrophilic surface: 47.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.