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APOLLO-ZINC02561329

 MMsINC code: MMs00053897
Type: Neutral
Formula: C16H20FNO3S2
SMILES:   S1CCN(C(=O)CCC(OCC)=O)C1CSc1ccc(F)cc1
InChI:   InChI=1/C16H20FNO3S2/c1-2-21-16(20)8-7-14(19)18-9-10-22-15(18)11-23-13-5-3-12(17)4-6-13/h3-6,15H,2,7-11H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=41.2818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.47 g/mol  logS: -4.28851  SlogP: 3.1626  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0839626  Sterimol/B1: 3.4545  Sterimol/B2: 3.46205  Sterimol/B3: 4.18805
  Sterimol/B4: 8.69147  Sterimol/L: 17.0564 
 
 Surface and Volume Properties
  Accessible surface: 619.836  Positive charged surface: 386.508  Negative charged surface: 233.328  Volume: 322
  Hydrophobic surface: 478.919  Hydrophilic surface: 140.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.