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ENAMINE-ZINC06650250

 MMsINC code: MMs01691216
Type: Tautomer
Formula: C13H16FNO3S
SMILES:   S(C(C(O)=O)C)CC(=O)NCCc1ccc(F)cc1
InChI:   InChI=1/C13H16FNO3S/c1-9(13(17)18)19-8-12(16)15-7-6-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=52.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.339 g/mol  logS: -3.20239  SlogP: 1.69067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378956  Sterimol/B1: 2.29669  Sterimol/B2: 3.17938  Sterimol/B3: 3.87147
  Sterimol/B4: 4.89897  Sterimol/L: 18.6449 
 
 Surface and Volume Properties
  Accessible surface: 534.228  Positive charged surface: 308.999  Negative charged surface: 225.229  Volume: 259.625
  Hydrophobic surface: 345.475  Hydrophilic surface: 188.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01691215
ENAMINE-ZINC06650250