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


PUBCHEM-ZINC00258100

 MMsINC code: MMs02646880
Type: Neutral
Formula: C14H13F2N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(F)cc1F)CC
InChI:   InChI=1/C14H13F2N3O2S/c1-2-19(8-12(20)18-14-17-5-6-22-14)13(21)10-4-3-9(15)7-11(10)16/h3-7H,2,8H2,1H3,(H,17,18,20)

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)=71.5497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.339 g/mol  logS: -3.80999  SlogP: 2.5221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190471  Sterimol/B1: 2.45845  Sterimol/B2: 3.54915  Sterimol/B3: 4.41031
  Sterimol/B4: 9.37984  Sterimol/L: 13.3563 
 
 Surface and Volume Properties
  Accessible surface: 525.774  Positive charged surface: 290.164  Negative charged surface: 235.61  Volume: 275.25
  Hydrophobic surface: 414.045  Hydrophilic surface: 111.729
 
 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.