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ASINEX-ZINC01361335

 MMsINC code: MMs00246510
Type: Neutral
Formula: C16H17FN2O4S2
SMILES:   S(=O)(=O)(NC1CC1)c1ccc(S(=O)(=O)NCc2ccccc2F)cc1
InChI:   InChI=1/C16H17FN2O4S2/c17-16-4-2-1-3-12(16)11-18-24(20,21)14-7-9-15(10-8-14)25(22,23)19-13-5-6-13/h1-4,7-10,13,18-19H,5-6,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.452 g/mol  logS: -3.6761  SlogP: 2.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652795  Sterimol/B1: 3.08688  Sterimol/B2: 3.75198  Sterimol/B3: 5.65007
  Sterimol/B4: 5.66075  Sterimol/L: 18.5675 
 
 Surface and Volume Properties
  Accessible surface: 610.089  Positive charged surface: 294.896  Negative charged surface: 315.193  Volume: 320.25
  Hydrophobic surface: 400.921  Hydrophilic surface: 209.168
 
 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
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Ions/Tautomers related molecules: no related molecules available.