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PUBCHEM-ZINC00314879

 MMsINC code: MMs02652749
Type: Ionized
Formula: C15H13FNO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1F)c1cc(cc(C)c1C)C(=O)[O-]
InChI:   InChI=1/C15H14FNO4S/c1-9-7-11(15(18)19)8-14(10(9)2)22(20,21)17-13-6-4-3-5-12(13)16/h3-8,17H,1-2H3,(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=44.1182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.336 g/mol  logS: -4.20594  SlogP: 1.60684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353169  Sterimol/B1: 3.50038  Sterimol/B2: 4.35165  Sterimol/B3: 6.0996
  Sterimol/B4: 6.16797  Sterimol/L: 11.6895 
 
 Surface and Volume Properties
  Accessible surface: 485.391  Positive charged surface: 224.828  Negative charged surface: 260.563  Volume: 274.375
  Hydrophobic surface: 322.933  Hydrophilic surface: 162.458
 
 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:


MMs02652748
PUBCHEM-ZINC00314879