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ENAMINE-ZINC03433995

 MMsINC code: MMs01439322
Type: Neutral
Formula: C20H21FN2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OC(C(=O)Nc1ccccc1F)C)=O
InChI:   InChI=1/C20H21FN2O5S/c1-14(19(24)22-18-7-3-2-6-17(18)21)28-20(25)15-8-10-16(11-9-15)29(26,27)23-12-4-5-13-23/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,22,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=83.0643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.461 g/mol  logS: -4.85117  SlogP: 2.7942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525511  Sterimol/B1: 2.26851  Sterimol/B2: 2.57852  Sterimol/B3: 6.46759
  Sterimol/B4: 6.77847  Sterimol/L: 20.2038 
 
 Surface and Volume Properties
  Accessible surface: 686.961  Positive charged surface: 392.945  Negative charged surface: 294.015  Volume: 367.25
  Hydrophobic surface: 543.588  Hydrophilic surface: 143.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.