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


ENAMINE-ZINC05257006

 MMsINC code: MMs01602463
Type: Neutral
Formula: C22H21N3O2S
SMILES:   S(=O)(=O)(\N=C(/N=C(/N)\c1ccc(cc1)C)\c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H21N3O2S/c1-16-8-12-18(13-9-16)21(23)24-22(19-6-4-3-5-7-19)25-28(26,27)20-14-10-17(2)11-15-20/h3-15H,1-2H3,(H2,23,24,25)

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)=89.5664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -6.97654  SlogP: 3.84444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957841  Sterimol/B1: 3.15703  Sterimol/B2: 3.40351  Sterimol/B3: 4.06358
  Sterimol/B4: 10.2863  Sterimol/L: 18.3917 
 
 Surface and Volume Properties
  Accessible surface: 667.994  Positive charged surface: 369.981  Negative charged surface: 298.013  Volume: 372.125
  Hydrophobic surface: 581.344  Hydrophilic surface: 86.65
 
 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.