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IBS-ZINC06759882

 MMsINC code: MMs01970252
Type: Neutral
Formula: C18H24N2O3S
SMILES:   s1c(nc(C)c1C(=O)NCCCOC(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H24N2O3S/c1-12(2)23-11-5-10-19-17(21)16-13(3)20-18(24-16)14-6-8-15(22-4)9-7-14/h6-9,12H,5,10-11H2,1-4H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=58.0348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.467 g/mol  logS: -4.60182  SlogP: 3.67202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157833  Sterimol/B1: 2.0173  Sterimol/B2: 3.33259  Sterimol/B3: 3.34155
  Sterimol/B4: 9.34815  Sterimol/L: 20.9654 
 
 Surface and Volume Properties
  Accessible surface: 670.147  Positive charged surface: 463.189  Negative charged surface: 206.958  Volume: 343
  Hydrophobic surface: 559.863  Hydrophilic surface: 110.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.