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


ENAMINE-ZINC03369309

 MMsINC code: MMs01400746
Type: Neutral
Formula: C22H25N3O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)C(NC(=O)c1ccccc1OCC)C(C)C)C
InChI:   InChI=1/C22H25N3O3S/c1-5-28-17-9-7-6-8-15(17)20(26)24-19(13(2)3)21(27)25-22-23-16-11-10-14(4)12-18(16)29-22/h6-13,19H,5H2,1-4H3,(H,24,26)(H,23,25,27)/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)=100.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -6.39655  SlogP: 4.39652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537675  Sterimol/B1: 2.37659  Sterimol/B2: 3.58834  Sterimol/B3: 6.70685
  Sterimol/B4: 7.03375  Sterimol/L: 20.854 
 
 Surface and Volume Properties
  Accessible surface: 708.139  Positive charged surface: 433.664  Negative charged surface: 274.475  Volume: 393.625
  Hydrophobic surface: 575.46  Hydrophilic surface: 132.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.