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


ENAMINE-ZINC06607170

 MMsINC code: MMs01685280
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S1(=O)(=O)CC(NC(=O)CN(C(=O)Cc2ccc(cc2)-c2ccccc2)CC)CC1
InChI:   InChI=1/C22H26N2O4S/c1-2-24(15-21(25)23-20-12-13-29(27,28)16-20)22(26)14-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,20H,2,12-16H2,1H3,(H,23,25)/t20-/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)=95.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.87443  SlogP: 2.04787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502714  Sterimol/B1: 2.32783  Sterimol/B2: 3.47814  Sterimol/B3: 3.96442
  Sterimol/B4: 10.0233  Sterimol/L: 20.8619 
 
 Surface and Volume Properties
  Accessible surface: 706.749  Positive charged surface: 399.176  Negative charged surface: 295.81  Volume: 393.125
  Hydrophobic surface: 548.49  Hydrophilic surface: 158.259
 
 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.