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


ASINEX-ZINC00892200

 MMsINC code: MMs00210091
Type: Neutral
Formula: C22H20N2O2S
SMILES:   S(c1cc(nc2c1cc(OC)cc2)C)c1cc(nc2c1cc(OC)cc2)C
InChI:   InChI=1/C22H20N2O2S/c1-13-9-21(17-11-15(25-3)5-7-19(17)23-13)27-22-10-14(2)24-20-8-6-16(26-4)12-18(20)22/h5-12H,1-4H3

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)=105.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.48 g/mol  logS: -6.13476  SlogP: 5.56824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195018  Sterimol/B1: 2.30605  Sterimol/B2: 5.40297  Sterimol/B3: 7.78733
  Sterimol/B4: 7.85233  Sterimol/L: 15.642 
 
 Surface and Volume Properties
  Accessible surface: 643.988  Positive charged surface: 428.745  Negative charged surface: 207.858  Volume: 358.375
  Hydrophobic surface: 566.566  Hydrophilic surface: 77.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.