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


ENAMINE-ZINC05017460

 MMsINC code: MMs01575222
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2N=CN(CC(=O)N3CCCCC3CC)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C22H25N3O2S/c1-3-17-11-7-8-12-25(17)18(26)13-24-14-23-21-20(22(24)27)19(15(2)28-21)16-9-5-4-6-10-16/h4-6,9-10,14,17H,3,7-8,11-13H2,1-2H3/t17-/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)=86.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.03623  SlogP: 4.63022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169459  Sterimol/B1: 2.41188  Sterimol/B2: 5.41212  Sterimol/B3: 6.11584
  Sterimol/B4: 7.6567  Sterimol/L: 15.8814 
 
 Surface and Volume Properties
  Accessible surface: 653.092  Positive charged surface: 429.994  Negative charged surface: 223.098  Volume: 377.875
  Hydrophobic surface: 561.412  Hydrophilic surface: 91.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.