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IBS-ZINC00553765

 MMsINC code: MMs01754890
Type: Neutral
Formula: C14H11FN2O2S
SMILES:   S1\C(\NC(=O)C1Cc1ccc(F)cc1)=C(/C(=O)C)\C#N
InChI:   InChI=1/C14H11FN2O2S/c1-8(18)11(7-16)14-17-13(19)12(20-14)6-9-2-4-10(15)5-3-9/h2-5,12H,6H2,1H3,(H,17,19)/b14-11+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=36.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.318 g/mol  logS: -4.38118  SlogP: 1.92395  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0328792  Sterimol/B1: 2.8366  Sterimol/B2: 3.1205  Sterimol/B3: 4.32628
  Sterimol/B4: 5.77596  Sterimol/L: 15.3295 
 
 Surface and Volume Properties
  Accessible surface: 487.086  Positive charged surface: 238.817  Negative charged surface: 248.269  Volume: 252
  Hydrophobic surface: 307.476  Hydrophilic surface: 179.61
 
 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.