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


COMGENEX-ZINC04506012

 MMsINC code: MMs01142660
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(c1ccccc1)c1ccccc1)CC(C)C
InChI:   InChI=1/C23H25N3O2S/c1-17(2)15-26(16-20(27)25-23-24-13-14-29-23)22(28)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,17,21H,15-16H2,1-2H3,(H,24,25,27)

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)=117.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -5.3275  SlogP: 4.3983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381603  Sterimol/B1: 2.29178  Sterimol/B2: 2.47832  Sterimol/B3: 8.0514
  Sterimol/B4: 11.1545  Sterimol/L: 14.9614 
 
 Surface and Volume Properties
  Accessible surface: 675.669  Positive charged surface: 406.408  Negative charged surface: 269.261  Volume: 397.875
  Hydrophobic surface: 564.387  Hydrophilic surface: 111.282
 
 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.