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ENAMINE-ZINC04947637

 MMsINC code: MMs01568499
Type: Neutral
Formula: C20H23N3O2S
SMILES:   S(CC(=O)c1ccc(cc1)C(CC)C)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C20H23N3O2S/c1-5-13(2)15-6-8-16(9-7-15)18(24)12-26-20-22-21-19(23(20)4)17-10-11-25-14(17)3/h6-11,13H,5,12H2,1-4H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=72.4191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -8.21706  SlogP: 5.23122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294456  Sterimol/B1: 2.45977  Sterimol/B2: 3.90423  Sterimol/B3: 5.00417
  Sterimol/B4: 6.19743  Sterimol/L: 20.9911 
 
 Surface and Volume Properties
  Accessible surface: 668.29  Positive charged surface: 392.073  Negative charged surface: 276.217  Volume: 363.875
  Hydrophobic surface: 510.337  Hydrophilic surface: 157.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.