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IFLAB-ZINC04570074

 MMsINC code: MMs02060375
Type: Neutral
Formula: C16H20N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2CC(=O)N3CCCc(c1)c23
InChI:   InChI=1/C16H20N2O3S/c19-15-11-13-10-14(9-12-5-4-8-18(15)16(12)13)22(20,21)17-6-2-1-3-7-17/h9-10H,1-8,11H2

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Potential Energy
Epot(MMFF94)=33.0888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -2.7182  SlogP: 1.69644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801953  Sterimol/B1: 3.27399  Sterimol/B2: 3.50991  Sterimol/B3: 4.52905
  Sterimol/B4: 5.71833  Sterimol/L: 14.5302 
 
 Surface and Volume Properties
  Accessible surface: 528.056  Positive charged surface: 372.724  Negative charged surface: 155.332  Volume: 289.875
  Hydrophobic surface: 426.098  Hydrophilic surface: 101.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.