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


ENAMINE-ZINC03539522

 MMsINC code: MMs01498393
Type: Neutral
Formula: C15H18FN3O2S
SMILES:   S1\C(\NC(=O)C1CC(=O)Nc1ccc(F)cc1)=N\CCCC
InChI:   InChI=1/C15H18FN3O2S/c1-2-3-8-17-15-19-14(21)12(22-15)9-13(20)18-11-6-4-10(16)5-7-11/h4-7,12H,2-3,8-9H2,1H3,(H,18,20)(H,17,19,21)/t12-/m0/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)=26.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -4.6594  SlogP: 2.542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051026  Sterimol/B1: 2.39318  Sterimol/B2: 2.5673  Sterimol/B3: 4.94446
  Sterimol/B4: 6.25666  Sterimol/L: 19.4259 
 
 Surface and Volume Properties
  Accessible surface: 590.86  Positive charged surface: 348.687  Negative charged surface: 242.173  Volume: 292.75
  Hydrophobic surface: 407.701  Hydrophilic surface: 183.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.