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


ASINEX-ZINC00421604

 MMsINC code: MMs00133819
Type: Neutral
Formula: C19H18N2O2S
SMILES:   S(C(C(OCC)=O)C)c1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C19H18N2O2S/c1-3-23-19(22)13(2)24-18-15-11-7-8-12-16(15)20-17(21-18)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3/t13-/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)=68.5304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -7.21533  SlogP: 4.3405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032625  Sterimol/B1: 2.48544  Sterimol/B2: 4.47092  Sterimol/B3: 6.98647
  Sterimol/B4: 7.17114  Sterimol/L: 15.9176 
 
 Surface and Volume Properties
  Accessible surface: 600.168  Positive charged surface: 344.174  Negative charged surface: 246.262  Volume: 326.25
  Hydrophobic surface: 475.211  Hydrophilic surface: 124.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.