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IFLAB-ZINC04357645

 MMsINC code: MMs02046856
Type: Neutral
Formula: C17H24FN3O5S
SMILES:   S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCC)c1cc(C)c(F)cc1
InChI:   InChI=1/C17H24FN3O5S/c1-3-7-19-16(22)17(23)20-11-15-21(8-4-9-26-15)27(24,25)13-5-6-14(18)12(2)10-13/h5-6,10,15H,3-4,7-9,11H2,1-2H3,(H,19,22)(H,20,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=89.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.459 g/mol  logS: -3.00199  SlogP: 0.51362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11728  Sterimol/B1: 3.62488  Sterimol/B2: 4.57504  Sterimol/B3: 5.05926
  Sterimol/B4: 8.04102  Sterimol/L: 17.1612 
 
 Surface and Volume Properties
  Accessible surface: 646.357  Positive charged surface: 432.669  Negative charged surface: 213.688  Volume: 351.75
  Hydrophobic surface: 505.99  Hydrophilic surface: 140.367
 
 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.