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


CHEMDIV-ZINC05108971

 MMsINC code: MMs00989888
Type: Neutral
Formula: C22H24N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NC(CCc2ccccc2)C)cc1
InChI:   InChI=1/C22H24N4O2S/c1-3-20-24-25(22(28)18-13-19-17(26(18)20)11-12-29-19)14-21(27)23-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-13,15H,3,9-10,14H2,1-2H3,(H,23,27)/t15-/m1/s1

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)=90.5983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -4.86729  SlogP: 3.86767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491289  Sterimol/B1: 2.4906  Sterimol/B2: 3.63275  Sterimol/B3: 3.95971
  Sterimol/B4: 8.44202  Sterimol/L: 20.959 
 
 Surface and Volume Properties
  Accessible surface: 704.998  Positive charged surface: 400.941  Negative charged surface: 304.057  Volume: 390.875
  Hydrophobic surface: 574.807  Hydrophilic surface: 130.191
 
 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.