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IFLAB-ZINC04263045

 MMsINC code: MMs02031559
Type: Neutral
Formula: C12H14FNO3S
SMILES:   S(CCC(OC)=O)CC(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C12H14FNO3S/c1-17-12(16)6-7-18-8-11(15)14-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=54.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.312 g/mol  logS: -3.16392  SlogP: 2.0605  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0136216  Sterimol/B1: 2.69419  Sterimol/B2: 2.91827  Sterimol/B3: 3.78437
  Sterimol/B4: 3.96321  Sterimol/L: 19.0369 
 
 Surface and Volume Properties
  Accessible surface: 513.823  Positive charged surface: 327.431  Negative charged surface: 186.393  Volume: 242.125
  Hydrophobic surface: 396.562  Hydrophilic surface: 117.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.