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ENAMINE-ZINC06551154

 MMsINC code: MMs01671521
Type: Neutral
Formula: C12H13FN2O3S
SMILES:   S1CC(N(C1)C(=O)Nc1ccc(F)cc1)C(OC)=O
InChI:   InChI=1/C12H13FN2O3S/c1-18-11(16)10-6-19-7-15(10)12(17)14-9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3,(H,14,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=47.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.311 g/mol  logS: -2.87157  SlogP: 1.9055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899073  Sterimol/B1: 2.13567  Sterimol/B2: 2.5362  Sterimol/B3: 4.00455
  Sterimol/B4: 7.98949  Sterimol/L: 13.6852 
 
 Surface and Volume Properties
  Accessible surface: 488.369  Positive charged surface: 299.437  Negative charged surface: 188.931  Volume: 242.75
  Hydrophobic surface: 378.248  Hydrophilic surface: 110.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.