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ENAMINE-ZINC03884805

 MMsINC code: MMs01526832
Type: Neutral
Formula: C14H12FNO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1cc(F)ccc1C
InChI:   InChI=1/C14H12FNO4S/c1-9-5-6-11(15)8-13(9)21(19,20)16-12-4-2-3-10(7-12)14(17)18/h2-8,16H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.317 g/mol  logS: -3.47157  SlogP: 2.63312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342843  Sterimol/B1: 2.75468  Sterimol/B2: 3.06977  Sterimol/B3: 6.08739
  Sterimol/B4: 6.17947  Sterimol/L: 11.571 
 
 Surface and Volume Properties
  Accessible surface: 478.549  Positive charged surface: 230.152  Negative charged surface: 248.398  Volume: 256.75
  Hydrophobic surface: 310.336  Hydrophilic surface: 168.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01526833
ENAMINE-ZINC03884805