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PUBCHEM-ZINC00381817

 MMsINC code: MMs02667782
Type: Ionized
Formula: C13H11FNO4S-
SMILES:   S(=O)(=O)(N(CC(=O)[O-])C)c1c2c(cccc2)c(F)cc1
InChI:   InChI=1/C13H12FNO4S/c1-15(8-13(16)17)20(18,19)12-7-6-11(14)9-4-2-3-5-10(9)12/h2-7H,8H2,1H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.298 g/mol  logS: -3.72759  SlogP: 0.3493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149364  Sterimol/B1: 2.85551  Sterimol/B2: 3.7796  Sterimol/B3: 4.65121
  Sterimol/B4: 7.0598  Sterimol/L: 13.2566 
 
 Surface and Volume Properties
  Accessible surface: 459.953  Positive charged surface: 205.603  Negative charged surface: 245.626  Volume: 245.5
  Hydrophobic surface: 310.186  Hydrophilic surface: 149.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02667781
PUBCHEM-ZINC00381817