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ENAMINE-ZINC03283145

 MMsINC code: MMs01349147
Type: Neutral
Formula: C18H25N3O2S
SMILES:   S(CC(=O)C(C)(C)C)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H25N3O2S/c1-12(2)21-16(13-7-9-14(23-6)10-8-13)19-20-17(21)24-11-15(22)18(3,4)5/h7-10,12H,11H2,1-6H3

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Potential Energy
Epot(MMFF94)=85.4157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.483 g/mol  logS: -5.83501  SlogP: 4.3374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0422153  Sterimol/B1: 2.49118  Sterimol/B2: 2.8933  Sterimol/B3: 4.81236
  Sterimol/B4: 7.16378  Sterimol/L: 19.8726 
 
 Surface and Volume Properties
  Accessible surface: 619.578  Positive charged surface: 396.733  Negative charged surface: 222.845  Volume: 343.625
  Hydrophobic surface: 441.87  Hydrophilic surface: 177.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.