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


ENAMINE-ZINC03358709

 MMsINC code: MMs01394513
Type: Neutral
Formula: C12H12FN3O4S
SMILES:   S(=O)(=O)(NC(Cc1nc[nH]c1)C(O)=O)c1ccc(F)cc1
InChI:   InChI=1/C12H12FN3O4S/c13-8-1-3-10(4-2-8)21(19,20)16-11(12(17)18)5-9-6-14-7-15-9/h1-4,6-7,11,16H,5H2,(H,14,15)(H,17,18)/t11-/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)=20.0123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.309 g/mol  logS: -2.10019  SlogP: 0.52297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136974  Sterimol/B1: 2.61307  Sterimol/B2: 3.70955  Sterimol/B3: 4.63087
  Sterimol/B4: 5.7229  Sterimol/L: 14.3131 
 
 Surface and Volume Properties
  Accessible surface: 482.473  Positive charged surface: 280.009  Negative charged surface: 202.465  Volume: 252.75
  Hydrophobic surface: 287.392  Hydrophilic surface: 195.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.