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PUBCHEM-ZINC04749236

 MMsINC code: MMs03165798
Type: Ionized
Formula: C13H15FNO4S-
SMILES:   S(=O)(=O)(NC1(CCCCC1)C(=O)[O-])c1ccc(F)cc1
InChI:   InChI=1/C13H16FNO4S/c14-10-4-6-11(7-5-10)20(18,19)15-13(12(16)17)8-2-1-3-9-13/h4-7,15H,1-3,8-9H2,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.33 g/mol  logS: -3.24527  SlogP: 0.5568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268413  Sterimol/B1: 2.52681  Sterimol/B2: 4.17112  Sterimol/B3: 4.85314
  Sterimol/B4: 5.3799  Sterimol/L: 11.6865 
 
 Surface and Volume Properties
  Accessible surface: 456.284  Positive charged surface: 234.975  Negative charged surface: 221.309  Volume: 256.75
  Hydrophobic surface: 324.738  Hydrophilic surface: 131.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03165797
PUBCHEM-ZINC04749236