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IFLAB-ZINC04586302

 MMsINC code: MMs02064252
Type: Neutral
Formula: C18H24N2O5S
SMILES:   S(=O)(=O)(N1CCOC12CCN(CC2)C(=O)C1CC1)c1ccc(OC)cc1
InChI:   InChI=1/C18H24N2O5S/c1-24-15-4-6-16(7-5-15)26(22,23)20-12-13-25-18(20)8-10-19(11-9-18)17(21)14-2-3-14/h4-7,14H,2-3,8-13H2,1H3

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Potential Energy
Epot(MMFF94)=256.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -2.62408  SlogP: 1.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113317  Sterimol/B1: 2.81006  Sterimol/B2: 3.71264  Sterimol/B3: 4.51113
  Sterimol/B4: 8.21026  Sterimol/L: 16.9679 
 
 Surface and Volume Properties
  Accessible surface: 588.364  Positive charged surface: 402.456  Negative charged surface: 185.908  Volume: 338.5
  Hydrophobic surface: 464.275  Hydrophilic surface: 124.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.