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PUBCHEM-ZINC05980165

 MMsINC code: MMs03475483
Type: Neutral
Formula: C17H21FNO5PS
SMILES:   S(=O)(=O)(NC(P(OCC)(OCC)=O)c1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C17H21FNO5PS/c1-3-23-25(20,24-4-2)17(14-8-6-5-7-9-14)19-26(21,22)16-12-10-15(18)11-13-16/h5-13,17,19H,3-4H2,1-2H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.395 g/mol  logS: -3.84173  SlogP: 3.0942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370438  Sterimol/B1: 2.33942  Sterimol/B2: 2.67531  Sterimol/B3: 8.11561
  Sterimol/B4: 8.26509  Sterimol/L: 13.3835 
 
 Surface and Volume Properties
  Accessible surface: 633.822  Positive charged surface: 354.222  Negative charged surface: 279.599  Volume: 350
  Hydrophobic surface: 501.105  Hydrophilic surface: 132.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules: no related molecules available.