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


COMGENEX-ZINC06688036

 MMsINC code: MMs01182751
Type: Neutral
Formula: C15H21FN2OS
SMILES:   S1C(CC)C(=O)N(CCCNC)C1c1ccc(F)cc1
InChI:   InChI=1/C15H21FN2OS/c1-3-13-14(19)18(10-4-9-17-2)15(20-13)11-5-7-12(16)8-6-11/h5-8,13,15,17H,3-4,9-10H2,1-2H3/t13-,15-/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)=34.1763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.41 g/mol  logS: -3.23914  SlogP: 2.8833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127714  Sterimol/B1: 3.18008  Sterimol/B2: 3.49291  Sterimol/B3: 4.35112
  Sterimol/B4: 7.35076  Sterimol/L: 15.1747 
 
 Surface and Volume Properties
  Accessible surface: 539.177  Positive charged surface: 364.984  Negative charged surface: 174.194  Volume: 287.5
  Hydrophobic surface: 432.762  Hydrophilic surface: 106.415
 
 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


MMs01182752
COMGENEX-ZINC06688036