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


ENAMINE-ZINC04163854

 MMsINC code: MMs01532064
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S1(=O)(=O)CC(NC(=O)CN(C(=O)C(c2ccccc2)c2ccccc2)CC)CC1
InChI:   InChI=1/C22H26N2O4S/c1-2-24(15-20(25)23-19-13-14-29(27,28)16-19)22(26)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19,21H,2,13-16H2,1H3,(H,23,25)/t19-/m0/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)=120.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.09051  SlogP: 1.9703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140869  Sterimol/B1: 2.37345  Sterimol/B2: 4.17835  Sterimol/B3: 4.56411
  Sterimol/B4: 9.17818  Sterimol/L: 17.0823 
 
 Surface and Volume Properties
  Accessible surface: 635.584  Positive charged surface: 376.709  Negative charged surface: 258.875  Volume: 388.5
  Hydrophobic surface: 498.801  Hydrophilic surface: 136.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.