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MAYBRIDGE-ZINC00168184

 MMsINC code: MMs02145520
Type: Neutral
Formula: C14H11FN2O2S
SMILES:   S(=O)(=[NH])(C)c1ccc(Oc2cccc(F)c2C#N)cc1
InChI:   InChI=1/C14H11FN2O2S/c1-20(17,18)11-7-5-10(6-8-11)19-14-4-2-3-13(15)12(14)9-16/h2-8,17H,1H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.318 g/mol  logS: -4.0836  SlogP: 2.96068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067782  Sterimol/B1: 2.88032  Sterimol/B2: 4.03913  Sterimol/B3: 4.58332
  Sterimol/B4: 4.86809  Sterimol/L: 15.2853 
 
 Surface and Volume Properties
  Accessible surface: 497.546  Positive charged surface: 243.235  Negative charged surface: 254.311  Volume: 250
  Hydrophobic surface: 345.232  Hydrophilic surface: 152.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.