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IBS-ZINC06764629

 MMsINC code: MMs01972075
Type: Neutral
Formula: C16H20N2O2S
SMILES:   s1c(nc(C)c1C(=O)NCC(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C16H20N2O2S/c1-10(2)9-17-15(19)14-11(3)18-16(21-14)12-5-7-13(20-4)8-6-12/h5-8,10H,9H2,1-4H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=53.4186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -4.33374  SlogP: 3.51292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01795  Sterimol/B1: 2.12264  Sterimol/B2: 2.99697  Sterimol/B3: 3.17589
  Sterimol/B4: 8.48939  Sterimol/L: 18.0757 
 
 Surface and Volume Properties
  Accessible surface: 577.889  Positive charged surface: 385.425  Negative charged surface: 192.464  Volume: 298.5
  Hydrophobic surface: 481.102  Hydrophilic surface: 96.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.