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ENAMINE-ZINC05017352

 MMsINC code: MMs01575160
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1c2N=CN(CC(=O)NC(C)(C)C)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C19H21N3O2S/c1-12-15(13-8-6-5-7-9-13)16-17(25-12)20-11-22(18(16)24)10-14(23)21-19(2,3)4/h5-9,11H,10H2,1-4H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=68.3713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -5.84072  SlogP: 3.75382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816582  Sterimol/B1: 2.529  Sterimol/B2: 4.1766  Sterimol/B3: 4.91892
  Sterimol/B4: 7.11917  Sterimol/L: 15.4984 
 
 Surface and Volume Properties
  Accessible surface: 605.088  Positive charged surface: 372.655  Negative charged surface: 232.433  Volume: 337.375
  Hydrophobic surface: 469.868  Hydrophilic surface: 135.22
 
 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.