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


ENAMINE-ZINC03446236

 MMsINC code: MMs01447591
Type: Neutral
Formula: C22H26N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)NC1CCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C22H26N2O3S/c25-22(23-20-14-8-10-17-9-4-5-13-19(17)20)21-15-6-7-16-24(21)28(26,27)18-11-2-1-3-12-18/h1-5,9,11-13,20-21H,6-8,10,14-16H2,(H,23,25)/t20-,21+/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)=101.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.527 g/mol  logS: -4.89392  SlogP: 3.51907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122747  Sterimol/B1: 2.51256  Sterimol/B2: 3.20917  Sterimol/B3: 4.76595
  Sterimol/B4: 8.48883  Sterimol/L: 16.27 
 
 Surface and Volume Properties
  Accessible surface: 620.589  Positive charged surface: 391.397  Negative charged surface: 229.191  Volume: 375.5
  Hydrophobic surface: 574.518  Hydrophilic surface: 46.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.