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


COMGENEX-ZINC04799137

 MMsINC code: MMs01162885
Type: Neutral
Formula: C19H27FN2O2S
SMILES:   S1CC(N(C(=O)C(C)C)C1c1cc(F)ccc1)C(=O)NCCCCC
InChI:   InChI=1/C19H27FN2O2S/c1-4-5-6-10-21-17(23)16-12-25-19(22(16)18(24)13(2)3)14-8-7-9-15(20)11-14/h7-9,11,13,16,19H,4-6,10,12H2,1-3H3,(H,21,23)/t16-,19-/m0/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)=74.3841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.501 g/mol  logS: -4.88434  SlogP: 3.8262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098476  Sterimol/B1: 4.38024  Sterimol/B2: 4.62038  Sterimol/B3: 5.06704
  Sterimol/B4: 5.12468  Sterimol/L: 18.9484 
 
 Surface and Volume Properties
  Accessible surface: 637.469  Positive charged surface: 412.455  Negative charged surface: 225.013  Volume: 354.625
  Hydrophobic surface: 497.235  Hydrophilic surface: 140.234
 
 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.