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IFLAB-ZINC04357528

 MMsINC code: MMs02046817
Type: Neutral
Formula: C16H22FN3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC)c1ccc(F)cc1C
InChI:   InChI=1/C16H22FN3O5S/c1-3-18-15(21)16(22)19-10-14-20(7-4-8-25-14)26(23,24)13-6-5-12(17)9-11(13)2/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H,18,21)(H,19,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=99.5138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -2.80022  SlogP: 0.12352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15388  Sterimol/B1: 3.72446  Sterimol/B2: 4.34042  Sterimol/B3: 4.49907
  Sterimol/B4: 7.6484  Sterimol/L: 15.9602 
 
 Surface and Volume Properties
  Accessible surface: 596.972  Positive charged surface: 384.092  Negative charged surface: 212.88  Volume: 334.5
  Hydrophobic surface: 456.794  Hydrophilic surface: 140.178
 
 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.