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


ENAMINE-ZINC03246400

 MMsINC code: MMs01327945
Type: Neutral
Formula: C18H17N3OS
SMILES:   S(CC(=O)Nc1cc(cc(c1)C)C)c1ncnc2c1cccc2
InChI:   InChI=1/C18H17N3OS/c1-12-7-13(2)9-14(8-12)21-17(22)10-23-18-15-5-3-4-6-16(15)19-11-20-18/h3-9,11H,10H2,1-2H3,(H,21,22)

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)=74.1764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -6.41135  SlogP: 3.97744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192334  Sterimol/B1: 2.17072  Sterimol/B2: 3.33584  Sterimol/B3: 3.80694
  Sterimol/B4: 6.50996  Sterimol/L: 18.4261 
 
 Surface and Volume Properties
  Accessible surface: 588.481  Positive charged surface: 359.582  Negative charged surface: 223.766  Volume: 311.875
  Hydrophobic surface: 454.817  Hydrophilic surface: 133.664
 
 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.