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


IFLAB-ZINC05146892

 MMsINC code: MMs02072764
Type: Neutral
Formula: C22H21N3O2S
SMILES:   S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H21N3O2S/c1-15(16-6-4-3-5-7-16)23-21(26)12-18-14-28-22-24-20(13-25(18)22)17-8-10-19(27-2)11-9-17/h3-11,13-15H,12H2,1-2H3,(H,23,26)/t15-/m1/s1

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)=95.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.99266  SlogP: 4.8258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524401  Sterimol/B1: 2.30942  Sterimol/B2: 5.2211  Sterimol/B3: 6.34991
  Sterimol/B4: 6.93172  Sterimol/L: 16.6593 
 
 Surface and Volume Properties
  Accessible surface: 684.085  Positive charged surface: 395.155  Negative charged surface: 288.93  Volume: 371.75
  Hydrophobic surface: 589.542  Hydrophilic surface: 94.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.