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


ENAMINE-ZINC06115188

 MMsINC code: MMs01658566
Type: Neutral
Formula: C24H21N3O2S
SMILES:   s1c2N=CN(CC(=O)N3CCCc4c3cccc4)C(=O)c2c(C)c1-c1ccccc1
InChI:   InChI=1/C24H21N3O2S/c1-16-21-23(30-22(16)18-9-3-2-4-10-18)25-15-26(24(21)29)14-20(28)27-13-7-11-17-8-5-6-12-19(17)27/h2-6,8-10,12,15H,7,11,13-14H2,1H3

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)=106.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -6.77848  SlogP: 4.81849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061068  Sterimol/B1: 2.31612  Sterimol/B2: 4.38605  Sterimol/B3: 5.0612
  Sterimol/B4: 5.90968  Sterimol/L: 19.4471 
 
 Surface and Volume Properties
  Accessible surface: 657.748  Positive charged surface: 384.949  Negative charged surface: 272.8  Volume: 386.25
  Hydrophobic surface: 579.67  Hydrophilic surface: 78.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.