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


ASINEX-ZINC00875690

 MMsINC code: MMs00203546
Type: Neutral
Formula: C21H22N2O3S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1OC)c1nc2cc(ccc2cc1C)C
InChI:   InChI=1/C21H22N2O3S/c1-13-5-6-15-10-14(2)21(23-17(15)9-13)27-12-20(24)22-18-11-16(25-3)7-8-19(18)26-4/h5-11H,12H2,1-4H3,(H,22,24)

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)=114.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -6.03766  SlogP: 4.59964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199554  Sterimol/B1: 2.16083  Sterimol/B2: 2.77559  Sterimol/B3: 4.13428
  Sterimol/B4: 9.23154  Sterimol/L: 18.9219 
 
 Surface and Volume Properties
  Accessible surface: 684.294  Positive charged surface: 466.858  Negative charged surface: 212.126  Volume: 366.125
  Hydrophobic surface: 586.077  Hydrophilic surface: 98.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.