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


ENAMINE-ZINC04602106

 MMsINC code: MMs01550526
Type: Neutral
Formula: C17H19FN4O3S
SMILES:   S(CC(=O)NC(=O)NC1CCCCC1)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C17H19FN4O3S/c18-12-8-6-11(7-9-12)15-21-22-17(25-15)26-10-14(23)20-16(24)19-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H2,19,20,23,24)

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)=34.0919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -7.14227  SlogP: 3.1263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135188  Sterimol/B1: 2.40735  Sterimol/B2: 2.91159  Sterimol/B3: 3.50735
  Sterimol/B4: 4.78072  Sterimol/L: 23.3259 
 
 Surface and Volume Properties
  Accessible surface: 642.035  Positive charged surface: 378.154  Negative charged surface: 263.881  Volume: 333.25
  Hydrophobic surface: 443.266  Hydrophilic surface: 198.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.