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


PUBCHEM-ZINC00325590

 MMsINC code: MMs02654759
Type: Neutral
Formula: C16H16FN3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1cc(F)ccc1)C1CC1)C
InChI:   InChI=1/C16H16FN3O2S/c1-10-8-18-16(23-10)19-14(21)9-20(13-5-6-13)15(22)11-3-2-4-12(17)7-11/h2-4,7-8,13H,5-6,9H2,1H3,(H,18,19,21)

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)=133.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -4.05357  SlogP: 2.83392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657018  Sterimol/B1: 2.92246  Sterimol/B2: 4.12685  Sterimol/B3: 5.6538
  Sterimol/B4: 6.47142  Sterimol/L: 15.2129 
 
 Surface and Volume Properties
  Accessible surface: 559.971  Positive charged surface: 327.032  Negative charged surface: 232.938  Volume: 297.125
  Hydrophobic surface: 451.457  Hydrophilic surface: 108.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.