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


ASINEX-ZINC00880952

 MMsINC code: MMs00205780
Type: Neutral
Formula: C21H17N3O4S
SMILES:   S(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C21H17N3O4S/c25-19(14-29-21-24-23-20(28-21)18-7-4-12-26-18)22-16-8-10-17(11-9-16)27-13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,22,25)

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)=94.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.45 g/mol  logS: -8.35721  SlogP: 4.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128567  Sterimol/B1: 2.81241  Sterimol/B2: 3.27609  Sterimol/B3: 3.60769
  Sterimol/B4: 4.80926  Sterimol/L: 26.0245 
 
 Surface and Volume Properties
  Accessible surface: 716.92  Positive charged surface: 366.622  Negative charged surface: 350.298  Volume: 368.25
  Hydrophobic surface: 537.764  Hydrophilic surface: 179.156
 
 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.