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


COMGENEX-ZINC00745632

 MMsINC code: MMs01126974
Type: Neutral
Formula: C19H21FN2O2S2
SMILES:   S1CC(N(C(=O)c2sccc2)C1CC(C)C)C(=O)Nc1ccccc1F
InChI:   InChI=1/C19H21FN2O2S2/c1-12(2)10-17-22(19(24)16-8-5-9-25-16)15(11-26-17)18(23)21-14-7-4-3-6-13(14)20/h3-9,12,15,17H,10-11H2,1-2H3,(H,21,23)/t15-,17-/m1/s1

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)=169.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.519 g/mol  logS: -6.10397  SlogP: 4.4557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711944  Sterimol/B1: 2.47723  Sterimol/B2: 4.23031  Sterimol/B3: 4.6635
  Sterimol/B4: 6.8834  Sterimol/L: 16.7551 
 
 Surface and Volume Properties
  Accessible surface: 606.405  Positive charged surface: 340.265  Negative charged surface: 266.14  Volume: 348.875
  Hydrophobic surface: 494.945  Hydrophilic surface: 111.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.