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


PUBCHEM-ZINC01130164

 MMsINC code: MMs02776131
Type: Neutral
Formula: C16H9F2NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(F)cc2F)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C16H9F2NO4S2/c17-8-1-3-10(11(18)5-8)12-4-2-9(23-12)6-13-15(22)19(7-14(20)21)16(24)25-13/h1-6H,7H2,(H,20,21)/b13-6+

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)=59.4521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.379 g/mol  logS: -6.9705  SlogP: 3.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685247  Sterimol/B1: 2.28907  Sterimol/B2: 3.43306  Sterimol/B3: 4.0627
  Sterimol/B4: 8.04491  Sterimol/L: 15.1652 
 
 Surface and Volume Properties
  Accessible surface: 563.965  Positive charged surface: 241.748  Negative charged surface: 322.217  Volume: 300.75
  Hydrophobic surface: 341.22  Hydrophilic surface: 222.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs02776132
PUBCHEM-ZINC01130164