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


ASINEX-ZINC05014495

 MMsINC code: MMs00435752
Type: Neutral
Formula: C15H19N3OS
SMILES:   S(Cc1ccc(cc1)C(C)(C)C)C=1NC(N)=CC(=O)N=1
InChI:   InChI=1/C15H19N3OS/c1-15(2,3)11-6-4-10(5-7-11)9-20-14-17-12(16)8-13(19)18-14/h4-8H,9H2,1-3H3,(H3,16,17,18,19)

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)=25.1812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -5.54804  SlogP: 2.7696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565009  Sterimol/B1: 2.89659  Sterimol/B2: 3.59951  Sterimol/B3: 4.33918
  Sterimol/B4: 4.7604  Sterimol/L: 17.1078 
 
 Surface and Volume Properties
  Accessible surface: 544.071  Positive charged surface: 335.388  Negative charged surface: 208.683  Volume: 280.5
  Hydrophobic surface: 287.463  Hydrophilic surface: 256.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.