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


CHEMDIV-ZINC04931220

 MMsINC code: MMs00970070
Type: Neutral
Formula: C15H16F2N4O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(F)cc1F)c1nc[nH]c1
InChI:   InChI=1/C15H16F2N4O3S/c16-11-3-4-13(12(17)6-11)20-15(22)10-2-1-5-21(8-10)25(23,24)14-7-18-9-19-14/h3-4,6-7,9-10H,1-2,5,8H2,(H,18,19)(H,20,22)/t10-/m1/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)=69.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.38 g/mol  logS: -3.10917  SlogP: 1.7273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125039  Sterimol/B1: 3.46257  Sterimol/B2: 3.59415  Sterimol/B3: 5.01229
  Sterimol/B4: 6.08832  Sterimol/L: 15.7784 
 
 Surface and Volume Properties
  Accessible surface: 562.391  Positive charged surface: 331.977  Negative charged surface: 230.414  Volume: 300.5
  Hydrophobic surface: 415.427  Hydrophilic surface: 146.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.