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PUBCHEM-ZINC00381817

 MMsINC code: MMs02667781
Type: Neutral
Formula: C13H12FNO4S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.306 g/mol  logS: -3.46714  SlogP: 1.684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898462  Sterimol/B1: 2.91354  Sterimol/B2: 3.28726  Sterimol/B3: 4.17046
  Sterimol/B4: 7.15181  Sterimol/L: 13.4528 
 
 Surface and Volume Properties
  Accessible surface: 454.668  Positive charged surface: 234.286  Negative charged surface: 211.223  Volume: 245.125
  Hydrophobic surface: 309.296  Hydrophilic surface: 145.372
 
 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


MMs02667782
PUBCHEM-ZINC00381817