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


COMGENEX-ZINC06687946

MMsINC code: MMs01182580

Type: Neutral
Formula: C14H19FN2OS
SMILES:   S1C(C)C(=O)N(CCCNC)C1c1cc(F)ccc1
InChI:   InChI=1/C14H19FN2OS/c1-10-13(18)17(8-4-7-16-2)14(19-10)11-5-3-6-12(15)9-11/h3,5-6,9-10,14,16H,4,7-8H2,1-2H3/t10-,14+/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)=34.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.383 g/mol  logS: -3.03737  SlogP: 2.4932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146008  Sterimol/B1: 2.39198  Sterimol/B2: 3.80024  Sterimol/B3: 4.31948
  Sterimol/B4: 9.63307  Sterimol/L: 13.4458 
 
 Surface and Volume Properties
  Accessible surface: 525.636  Positive charged surface: 342.92  Negative charged surface: 182.716  Volume: 270.125
  Hydrophobic surface: 415.42  Hydrophilic surface: 110.216
 
 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


MMs01182581
COMGENEX-ZINC06687946