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


ENAMINE-ZINC05262467

 MMsINC code: MMs01603817
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)NC(CCC)c1ccccc1
InChI:   InChI=1/C22H22N2O3S/c1-2-8-18(16-9-4-3-5-10-16)23-21(25)15-24-19-13-6-11-17-12-7-14-20(22(17)19)28(24,26)27/h3-7,9-14,18H,2,8,15H2,1H3,(H,23,25)/t18-/m0/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)=98.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -6.33935  SlogP: 4.1016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853929  Sterimol/B1: 2.04625  Sterimol/B2: 2.91547  Sterimol/B3: 5.3774
  Sterimol/B4: 9.41315  Sterimol/L: 17.5927 
 
 Surface and Volume Properties
  Accessible surface: 642.1  Positive charged surface: 357.173  Negative charged surface: 274.899  Volume: 366.125
  Hydrophobic surface: 535.492  Hydrophilic surface: 106.608
 
 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.