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


CHEMBRIDGE-ZINC02721586

 MMsINC code: MMs00713980
Type: Neutral
Formula: C23H21N3OS
SMILES:   s1cccc1C(=O)NC(Cc1ccccc1)c1nc2c(n1CC=C)cccc2
InChI:   InChI=1/C23H21N3OS/c1-2-14-26-20-12-7-6-11-18(20)24-22(26)19(16-17-9-4-3-5-10-17)25-23(27)21-13-8-15-28-21/h2-13,15,19H,1,14,16H2,(H,25,27)/t19-/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)=71.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -5.57671  SlogP: 5.35947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105382  Sterimol/B1: 2.42734  Sterimol/B2: 2.83043  Sterimol/B3: 4.62252
  Sterimol/B4: 10.2783  Sterimol/L: 15.7102 
 
 Surface and Volume Properties
  Accessible surface: 635.303  Positive charged surface: 337.985  Negative charged surface: 297.318  Volume: 378
  Hydrophobic surface: 553.721  Hydrophilic surface: 81.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.