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


ASINEX-ZINC06678335

 MMsINC code: MMs00442542
Type: Neutral
Formula: C16H19N3OS
SMILES:   S1C(C)C(=O)Nc2[nH]nc(c2C1c1ccc(cc1)CC)C
InChI:   InChI=1/C16H19N3OS/c1-4-11-5-7-12(8-6-11)14-13-9(2)18-19-15(13)17-16(20)10(3)21-14/h5-8,10,14H,4H2,1-3H3,(H2,17,18,19,20)/t10-,14-/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)=128.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.414 g/mol  logS: -4.84619  SlogP: 3.53919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101317  Sterimol/B1: 3.61783  Sterimol/B2: 3.68641  Sterimol/B3: 4.64243
  Sterimol/B4: 4.80753  Sterimol/L: 15.0229 
 
 Surface and Volume Properties
  Accessible surface: 498.328  Positive charged surface: 306.995  Negative charged surface: 191.333  Volume: 284
  Hydrophobic surface: 315.588  Hydrophilic surface: 182.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.