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


ASINEX-ZINC00613708

 MMsINC code: MMs00140969
Type: Neutral
Formula: C17H14N2OS
SMILES:   s1c2c(nc1C(=O)N1c3c(CC1C)cccc3)cccc2
InChI:   InChI=1/C17H14N2OS/c1-11-10-12-6-2-4-8-14(12)19(11)17(20)16-18-13-7-3-5-9-15(13)21-16/h2-9,11H,10H2,1H3/t11-/m0/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)=119.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -4.27689  SlogP: 3.88767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266427  Sterimol/B1: 2.3435  Sterimol/B2: 2.54257  Sterimol/B3: 3.83271
  Sterimol/B4: 6.0179  Sterimol/L: 16.1798 
 
 Surface and Volume Properties
  Accessible surface: 500.826  Positive charged surface: 277.921  Negative charged surface: 222.906  Volume: 274.625
  Hydrophobic surface: 426.604  Hydrophilic surface: 74.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.