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ENAMINE-ZINC03245832

 MMsINC code: MMs01327571
Type: Neutral
Formula: C19H19N3OS
SMILES:   S(C(C(=O)Nc1ccc(cc1)CC)C)c1ncnc2c1cccc2
InChI:   InChI=1/C19H19N3OS/c1-3-14-8-10-15(11-9-14)22-18(23)13(2)24-19-16-6-4-5-7-17(16)20-12-21-19/h4-13H,3H2,1-2H3,(H,22,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=80.1925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -6.77986  SlogP: 4.31147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323454  Sterimol/B1: 3.19965  Sterimol/B2: 4.1992  Sterimol/B3: 4.80474
  Sterimol/B4: 4.96925  Sterimol/L: 20.0238 
 
 Surface and Volume Properties
  Accessible surface: 603.325  Positive charged surface: 366.849  Negative charged surface: 231.496  Volume: 327.75
  Hydrophobic surface: 442.882  Hydrophilic surface: 160.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.