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


COMGENEX-ZINC06696373

 MMsINC code: MMs01188129
Type: Neutral
Formula: C23H33N3O3S
SMILES:   s1cccc1CC(=O)N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)CCOC
InChI:   InChI=1/C23H33N3O3S/c1-17(2)13-22(27)24-19-8-9-21(25(3)4)18(14-19)16-26(10-11-29-5)23(28)15-20-7-6-12-30-20/h6-9,12,14,17H,10-11,13,15-16H2,1-5H3,(H,24,27)

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)=172.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.601 g/mol  logS: -4.57277  SlogP: 4.28277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113487  Sterimol/B1: 3.71145  Sterimol/B2: 5.61082  Sterimol/B3: 5.61487
  Sterimol/B4: 6.18282  Sterimol/L: 19.3233 
 
 Surface and Volume Properties
  Accessible surface: 725.936  Positive charged surface: 541.071  Negative charged surface: 184.865  Volume: 431.875
  Hydrophobic surface: 635.044  Hydrophilic surface: 90.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.