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


ENAMINE-ZINC03449040

 MMsINC code: MMs01449254
Type: Neutral
Formula: C22H27N3O2S
SMILES:   S(C(C(=O)NCCC=1CCCCC=1)C)C1=Nc2c(cccc2)C(=O)N1CC=C
InChI:   InChI=1/C22H27N3O2S/c1-3-15-25-21(27)18-11-7-8-12-19(18)24-22(25)28-16(2)20(26)23-14-13-17-9-5-4-6-10-17/h3,7-9,11-12,16H,1,4-6,10,13-15H2,2H3,(H,23,26)/t16-/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)=51.2189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -6.09666  SlogP: 4.4443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368389  Sterimol/B1: 2.48126  Sterimol/B2: 4.74513  Sterimol/B3: 5.35178
  Sterimol/B4: 7.77002  Sterimol/L: 19.9902 
 
 Surface and Volume Properties
  Accessible surface: 710.774  Positive charged surface: 466.299  Negative charged surface: 244.476  Volume: 392.5
  Hydrophobic surface: 531.896  Hydrophilic surface: 178.878
 
 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.