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


PUBCHEM-ZINC00003902

 MMsINC code: MMs02625718
Type: Neutral
Formula: C13H15F2N3O3S
SMILES:   S(=O)(=O)(C(C(O)(Cn1ncnc1)c1ccc(F)cc1F)C)C
InChI:   InChI=1/C13H15F2N3O3S/c1-9(22(2,20)21)13(19,6-18-8-16-7-17-18)11-4-3-10(14)5-12(11)15/h3-5,7-9,19H,6H2,1-2H3/t9-,13-/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)=85.0363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.343 g/mol  logS: -2.47109  SlogP: 1.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254462  Sterimol/B1: 2.16161  Sterimol/B2: 4.971  Sterimol/B3: 5.62366
  Sterimol/B4: 5.90408  Sterimol/L: 13.5795 
 
 Surface and Volume Properties
  Accessible surface: 478.964  Positive charged surface: 284.073  Negative charged surface: 194.892  Volume: 267.875
  Hydrophobic surface: 336.241  Hydrophilic surface: 142.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.