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


PUBCHEM-ZINC05647875

 MMsINC code: MMs03334671
Type: Neutral
Formula: C19H19N3OS
SMILES:   S1C(Cc2cc(ccc2)C)C(=O)N=C1N\N=C(\C)/c1ccccc1
InChI:   InChI=1/C19H19N3OS/c1-13-7-6-8-15(11-13)12-17-18(23)20-19(24-17)22-21-14(2)16-9-4-3-5-10-16/h3-11,17H,12H2,1-2H3,(H,20,22,23)/b21-14-/t17-/m1/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)=93.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -6.05846  SlogP: 3.54929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274788  Sterimol/B1: 2.51211  Sterimol/B2: 2.79375  Sterimol/B3: 3.18772
  Sterimol/B4: 9.00596  Sterimol/L: 16.3954 
 
 Surface and Volume Properties
  Accessible surface: 615.046  Positive charged surface: 341.132  Negative charged surface: 273.914  Volume: 327.25
  Hydrophobic surface: 493.642  Hydrophilic surface: 121.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.