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CHEMDIV-ZINC06895926

 MMsINC code: MMs01058129
Type: Neutral
Formula: C13H12FNO2S
SMILES:   s1c(ccc1C(O)=O)CNc1ccc(F)cc1C
InChI:   InChI=1/C13H12FNO2S/c1-8-6-9(14)2-4-11(8)15-7-10-3-5-12(18-10)13(16)17/h2-6,15H,7H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.308 g/mol  logS: -3.33368  SlogP: 3.77232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657753  Sterimol/B1: 2.24208  Sterimol/B2: 3.46214  Sterimol/B3: 3.80743
  Sterimol/B4: 6.32399  Sterimol/L: 15.5807 
 
 Surface and Volume Properties
  Accessible surface: 481.889  Positive charged surface: 240.095  Negative charged surface: 241.794  Volume: 237.5
  Hydrophobic surface: 372.065  Hydrophilic surface: 109.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01058130
CHEMDIV-ZINC06895926