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


COMGENEX-ZINC06740483

 MMsINC code: MMs01199320
Type: Neutral
Formula: C19H27FN2O2S
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C(C)C)C(=O)NCCCCC
InChI:   InChI=1/C19H27FN2O2S/c1-4-5-6-11-21-17(23)16-12-25-19(13(2)3)22(16)18(24)14-7-9-15(20)10-8-14/h7-10,13,16,19H,4-6,11-12H2,1-3H3,(H,21,23)/t16-,19-/m1/s1

Download   format file 
Drug Similarity  |  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)=131.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.501 g/mol  logS: -5.20419  SlogP: 3.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585561  Sterimol/B1: 3.67253  Sterimol/B2: 4.15517  Sterimol/B3: 4.22845
  Sterimol/B4: 6.20701  Sterimol/L: 18.1444 
 
 Surface and Volume Properties
  Accessible surface: 628.448  Positive charged surface: 413.045  Negative charged surface: 215.403  Volume: 352.375
  Hydrophobic surface: 494.135  Hydrophilic surface: 134.313
 
 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.