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


COMGENEX-ZINC05091399

 MMsINC code: MMs01173679
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1c(C)c(nc1NC(=O)CN(S(=O)(=O)c1c2c(ccc1)cccc2)CCC)C
InChI:   InChI=1/C20H23N3O3S2/c1-4-12-23(13-19(24)22-20-21-14(2)15(3)27-20)28(25,26)18-11-7-9-16-8-5-6-10-17(16)18/h5-11H,4,12-13H2,1-3H3,(H,21,22,24)

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)=92.6525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -5.79988  SlogP: 3.95254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157797  Sterimol/B1: 2.13389  Sterimol/B2: 3.06983  Sterimol/B3: 5.69147
  Sterimol/B4: 8.67779  Sterimol/L: 15.3987 
 
 Surface and Volume Properties
  Accessible surface: 622.354  Positive charged surface: 377.978  Negative charged surface: 239.465  Volume: 376
  Hydrophobic surface: 500.001  Hydrophilic surface: 122.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.