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


CHEMBRIDGE-ZINC04741806

 MMsINC code: MMs00782273
Type: Neutral
Formula: C11H9FN2O2S
SMILES:   S(Cc1ccc(F)cc1)C1=[NH+]C([O-])=CC(=O)N1
InChI:   InChI=1/C11H9FN2O2S/c12-8-3-1-7(2-4-8)6-17-11-13-9(15)5-10(16)14-11/h1-5H,6H2,(H2,13,14,15,16)

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)=-19.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.269 g/mol  logS: -3.97667  SlogP: 0.1636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807361  Sterimol/B1: 2.42007  Sterimol/B2: 4.18115  Sterimol/B3: 4.20036
  Sterimol/B4: 4.82039  Sterimol/L: 15.0092 
 
 Surface and Volume Properties
  Accessible surface: 441.473  Positive charged surface: 207.211  Negative charged surface: 234.262  Volume: 212.375
  Hydrophobic surface: 267.763  Hydrophilic surface: 173.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 2
  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.