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


CHEMDIV-ZINC03650359

 MMsINC code: MMs00913952
Type: Neutral
Formula: C24H28FN5O4S2
SMILES:   s1c2N=CN(CC(=O)N3CCN(CC3)c3ccccc3F)C(=O)c2c(S(=O)(=O)N2CCCCC
2)c1C
InChI:   InChI=1/C24H28FN5O4S2/c1-17-22(36(33,34)30-9-5-2-6-10-30)21-23(35-17)26-16-29(24(21)32)15-20(31)28-13-11-27(12-14-28)19-8-4-3-7-18(19)25/h3-4,7-8,16H,2,5-6,9-15H2,1H3

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)=154.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.649 g/mol  logS: -5.16  SlogP: 2.83462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390698  Sterimol/B1: 3.33504  Sterimol/B2: 3.33727  Sterimol/B3: 4.09523
  Sterimol/B4: 8.48429  Sterimol/L: 21.6777 
 
 Surface and Volume Properties
  Accessible surface: 767.515  Positive charged surface: 492.912  Negative charged surface: 274.603  Volume: 461
  Hydrophobic surface: 638.593  Hydrophilic surface: 128.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.