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


ASINEX-ZINC00624645

 MMsINC code: MMs00142256
Type: Neutral
Formula: C21H19N5O3S
SMILES:   S(Cc1ccc(cc1)C(=O)Nc1cc(OC)ccc1OC)c1ncnc2[nH]cnc12
InChI:   InChI=1/C21H19N5O3S/c1-28-15-7-8-17(29-2)16(9-15)26-20(27)14-5-3-13(4-6-14)10-30-21-18-19(23-11-22-18)24-12-25-21/h3-9,11-12H,10H2,1-2H3,(H,26,27)(H,22,23,24,25)

Download   format file 
Drug Similarity  |  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)=118.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.481 g/mol  logS: -6.64325  SlogP: 4.1811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288658  Sterimol/B1: 2.49986  Sterimol/B2: 3.83608  Sterimol/B3: 4.54792
  Sterimol/B4: 8.32089  Sterimol/L: 21.8599 
 
 Surface and Volume Properties
  Accessible surface: 708.183  Positive charged surface: 510.81  Negative charged surface: 197.373  Volume: 381.25
  Hydrophobic surface: 509.181  Hydrophilic surface: 199.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.