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


ASINEX-ZINC04861231

 MMsINC code: MMs00387934
Type: Neutral
Formula: C15H18N2OS
SMILES:   S(Cc1ccc(cc1)C)C=1NC(=O)C(C)=C(N=1)CC
InChI:   InChI=1/C15H18N2OS/c1-4-13-11(3)14(18)17-15(16-13)19-9-12-7-5-10(2)6-8-12/h5-8H,4,9H2,1-3H3,(H,16,17,18)

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)=12.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -4.48114  SlogP: 3.66442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528937  Sterimol/B1: 2.46126  Sterimol/B2: 3.08574  Sterimol/B3: 4.00138
  Sterimol/B4: 7.16999  Sterimol/L: 16.2555 
 
 Surface and Volume Properties
  Accessible surface: 531.916  Positive charged surface: 319.994  Negative charged surface: 211.921  Volume: 273.875
  Hydrophobic surface: 390.588  Hydrophilic surface: 141.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.