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


COMGENEX-ZINC04528317

 MMsINC code: MMs01145829
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)-c1ccccc1)C1CCCCC1
InChI:   InChI=1/C24H25N3O2S/c28-22(26-24-25-15-16-30-24)17-27(21-9-5-2-6-10-21)23(29)20-13-11-19(12-14-20)18-7-3-1-4-8-18/h1,3-4,7-8,11-16,21H,2,5-6,9-10,17H2,(H,25,26,28)

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)=318.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -6.79034  SlogP: 5.2237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174958  Sterimol/B1: 3.59382  Sterimol/B2: 4.21019  Sterimol/B3: 5.95935
  Sterimol/B4: 8.31038  Sterimol/L: 17.3083 
 
 Surface and Volume Properties
  Accessible surface: 667.332  Positive charged surface: 396.357  Negative charged surface: 260.79  Volume: 396.625
  Hydrophobic surface: 571.911  Hydrophilic surface: 95.421
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.