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


COMGENEX-ZINC04528430

 MMsINC code: MMs01145881
Type: Neutral
Formula: C23H33N3O2S
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)CN(C(CC)C)C(=O)NCCCC
InChI:   InChI=1/C23H33N3O2S/c1-4-6-14-24-23(28)26(19(3)5-2)18-22(27)25(17-21-13-10-15-29-21)16-20-11-8-7-9-12-20/h7-13,15,19H,4-6,14,16-18H2,1-3H3,(H,24,28)/t19-/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)=50.3431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.602 g/mol  logS: -4.80778  SlogP: 5.4199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171897  Sterimol/B1: 2.43224  Sterimol/B2: 5.49069  Sterimol/B3: 7.87171
  Sterimol/B4: 8.00089  Sterimol/L: 18.3561 
 
 Surface and Volume Properties
  Accessible surface: 723.844  Positive charged surface: 462.061  Negative charged surface: 261.783  Volume: 428.75
  Hydrophobic surface: 618.473  Hydrophilic surface: 105.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.