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


ENAMINE-ZINC03245574

 MMsINC code: MMs01327434
Type: Neutral
Formula: C18H17N3OS
SMILES:   S(CC(=O)Nc1ccc(cc1)CC)c1ncnc2c1cccc2
InChI:   InChI=1/C18H17N3OS/c1-2-13-7-9-14(10-8-13)21-17(22)11-23-18-15-5-3-4-6-16(15)19-12-20-18/h3-10,12H,2,11H2,1H3,(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)=71.5692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -6.45265  SlogP: 3.92297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150803  Sterimol/B1: 2.36186  Sterimol/B2: 3.80273  Sterimol/B3: 4.23267
  Sterimol/B4: 5.44349  Sterimol/L: 19.8794 
 
 Surface and Volume Properties
  Accessible surface: 591.479  Positive charged surface: 361.529  Negative charged surface: 223.703  Volume: 310.125
  Hydrophobic surface: 432.478  Hydrophilic surface: 159.001
 
 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.