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ENAMINE-ZINC06087450

 MMsINC code: MMs01655749
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NC(C)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C18H19N3O2S/c1-11(2)20-15(22)8-21-10-19-17-16(18(21)23)14(9-24-17)13-6-4-12(3)5-7-13/h4-7,9-11H,8H2,1-3H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=51.6679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -5.67404  SlogP: 3.36372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555936  Sterimol/B1: 2.2036  Sterimol/B2: 3.06555  Sterimol/B3: 3.78289
  Sterimol/B4: 9.87655  Sterimol/L: 15.5355 
 
 Surface and Volume Properties
  Accessible surface: 597.798  Positive charged surface: 357.738  Negative charged surface: 240.06  Volume: 321.375
  Hydrophobic surface: 463.4  Hydrophilic surface: 134.398
 
 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.