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


ENAMINE-ZINC03460557

 MMsINC code: MMs01456966
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S(CC(=O)NCC)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C(CC)C
InChI:   InChI=1/C22H25N3O2S/c1-4-15(3)16-10-12-17(13-11-16)25-21(27)18-8-6-7-9-19(18)24-22(25)28-14-20(26)23-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)/t15-/m1/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)=86.9139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -7.47652  SlogP: 4.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414985  Sterimol/B1: 3.32452  Sterimol/B2: 4.03887  Sterimol/B3: 5.02732
  Sterimol/B4: 10.9218  Sterimol/L: 16.2332 
 
 Surface and Volume Properties
  Accessible surface: 703.815  Positive charged surface: 456.554  Negative charged surface: 247.261  Volume: 388.25
  Hydrophobic surface: 531.701  Hydrophilic surface: 172.114
 
 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.