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IFLAB-ZINC04337047

 MMsINC code: MMs02042892
Type: Neutral
Formula: C13H16FN3O5S
SMILES:   S(=O)(=O)(N1CCOC1CNC(=O)C(=O)NC)c1ccc(F)cc1
InChI:   InChI=1/C13H16FN3O5S/c1-15-12(18)13(19)16-8-11-17(6-7-22-11)23(20,21)10-4-2-9(14)3-5-10/h2-5,11H,6-8H2,1H3,(H,15,18)(H,16,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=48.8278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.351 g/mol  logS: -2.11077  SlogP: -0.9651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103491  Sterimol/B1: 2.95973  Sterimol/B2: 3.28813  Sterimol/B3: 5.16321
  Sterimol/B4: 5.59868  Sterimol/L: 17.4468 
 
 Surface and Volume Properties
  Accessible surface: 543.618  Positive charged surface: 339.442  Negative charged surface: 204.176  Volume: 284.75
  Hydrophobic surface: 390.748  Hydrophilic surface: 152.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.