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IFLAB-ZINC04357653

 MMsINC code: MMs02046858
Type: Neutral
Formula: C18H26FN3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCCC)c1cc(C)c(F)cc1
InChI:   InChI=1/C18H26FN3O5S/c1-3-4-8-20-17(23)18(24)21-12-16-22(9-5-10-27-16)28(25,26)14-6-7-15(19)13(2)11-14/h6-7,11,16H,3-5,8-10,12H2,1-2H3,(H,20,23)(H,21,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=89.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.486 g/mol  logS: -3.51721  SlogP: 0.90372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919654  Sterimol/B1: 4.27438  Sterimol/B2: 4.40439  Sterimol/B3: 4.80429
  Sterimol/B4: 7.97722  Sterimol/L: 18.1341 
 
 Surface and Volume Properties
  Accessible surface: 673.785  Positive charged surface: 459.221  Negative charged surface: 214.564  Volume: 369.875
  Hydrophobic surface: 534.94  Hydrophilic surface: 138.845
 
 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.