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


PUBCHEM-ZINC03629271

 MMsINC code: MMs03026900
Type: Neutral
Formula: C8H10FN3O3S
SMILES:   S1CC(OC1CO)N1C=C(F)C(=NC1=O)N
InChI:   InChI=1/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/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)=36.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.25 g/mol  logS: -1.73934  SlogP: 0.1069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600287  Sterimol/B1: 2.61599  Sterimol/B2: 3.22404  Sterimol/B3: 3.40941
  Sterimol/B4: 5.20094  Sterimol/L: 12.9438 
 
 Surface and Volume Properties
  Accessible surface: 409.217  Positive charged surface: 258.876  Negative charged surface: 150.341  Volume: 194.375
  Hydrophobic surface: 190.913  Hydrophilic surface: 218.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.