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


CHEMDIV-ZINC00186570

 MMsINC code: MMs00836776
Type: Neutral
Formula: C10H12FNO4S
SMILES:   S(=O)(=O)(NC(CC)C(O)=O)c1ccc(F)cc1
InChI:   InChI=1/C10H12FNO4S/c1-2-9(10(13)14)12-17(15,16)8-5-3-7(11)4-6-8/h3-6,9,12H,2H2,1H3,(H,13,14)/t9-/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)=13.4902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.273 g/mol  logS: -2.04266  SlogP: 0.9672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258092  Sterimol/B1: 2.55159  Sterimol/B2: 3.95319  Sterimol/B3: 4.4824
  Sterimol/B4: 6.73433  Sterimol/L: 12.0408 
 
 Surface and Volume Properties
  Accessible surface: 424.938  Positive charged surface: 214.602  Negative charged surface: 210.336  Volume: 213
  Hydrophobic surface: 248.22  Hydrophilic surface: 176.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00836777
CHEMDIV-ZINC00186570