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


CHEMDIV-ZINC06318094

 MMsINC code: MMs00998418
Type: Ionized
Formula: C17H14FN2O6S-
SMILES:   S1C2N(C(=O)C2NC(=O)c2ccccc2F)C(C(=O)[O-])=C(C1)COC(=O)C
InChI:   InChI=1/C17H15FN2O6S/c1-8(21)26-6-9-7-27-16-12(15(23)20(16)13(9)17(24)25)19-14(22)10-4-2-3-5-11(10)18/h2-5,12,16H,6-7H2,1H3,(H,19,22)(H,24,25)/p-1/t12-,16+/m0/s1

Download   format file 
Drug Similarity  |  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)=64.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.371 g/mol  logS: -4.31564  SlogP: -0.5937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529271  Sterimol/B1: 2.13909  Sterimol/B2: 3.78083  Sterimol/B3: 5.17667
  Sterimol/B4: 7.86378  Sterimol/L: 17.982 
 
 Surface and Volume Properties
  Accessible surface: 616.019  Positive charged surface: 265.738  Negative charged surface: 321.194  Volume: 325.125
  Hydrophobic surface: 362.955  Hydrophilic surface: 253.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs00998417
CHEMDIV-ZINC06318094