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PUBCHEM-ZINC03756776

 MMsINC code: MMs03071416
Type: Neutral
Formula: C17H12FNO2S
SMILES:   S(C)c1ccc(cc1)-c1nc2c(cccc2F)c(c1)C(O)=O
InChI:   InChI=1/C17H12FNO2S/c1-22-11-7-5-10(6-8-11)15-9-13(17(20)21)12-3-2-4-14(18)16(12)19-15/h2-9H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.352 g/mol  logS: -5.65438  SlogP: 4.461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00321105  Sterimol/B1: 2.37284  Sterimol/B2: 2.37818  Sterimol/B3: 5.39147
  Sterimol/B4: 5.54508  Sterimol/L: 16.6687 
 
 Surface and Volume Properties
  Accessible surface: 521.589  Positive charged surface: 249.386  Negative charged surface: 260.532  Volume: 278.125
  Hydrophobic surface: 370.663  Hydrophilic surface: 150.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03071417
PUBCHEM-ZINC03756776