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PUBCHEM-ZINC03749008

 MMsINC code: MMs03069425
Type: Neutral
Formula: C12H7FN2O2S
SMILES:   S1C=C(n2cc(nc12)C(O)=O)c1ccc(F)cc1
InChI:   InChI=1/C12H7FN2O2S/c13-8-3-1-7(2-4-8)10-6-18-12-14-9(11(16)17)5-15(10)12/h1-6H,(H,16,17)

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Potential Energy
Epot(MMFF94)=62.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.264 g/mol  logS: -3.5827  SlogP: 2.49009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824556  Sterimol/B1: 2.40911  Sterimol/B2: 4.30002  Sterimol/B3: 4.64788
  Sterimol/B4: 4.90593  Sterimol/L: 13.4899 
 
 Surface and Volume Properties
  Accessible surface: 439.782  Positive charged surface: 193.762  Negative charged surface: 246.02  Volume: 217.125
  Hydrophobic surface: 291.947  Hydrophilic surface: 147.835
 
 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


MMs03069426
PUBCHEM-ZINC03749008