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ENAMINE-ZINC05262841

 MMsINC code: MMs01604189
Type: Neutral
Formula: C19H27N3OS
SMILES:   S(CC(=O)NC(C)c1ccccc1)c1nc(C)c(n1CC(C)C)C
InChI:   InChI=1/C19H27N3OS/c1-13(2)11-22-16(5)14(3)21-19(22)24-12-18(23)20-15(4)17-9-7-6-8-10-17/h6-10,13,15H,11-12H2,1-5H3,(H,20,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=54.4333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.511 g/mol  logS: -5.13146  SlogP: 4.48734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561063  Sterimol/B1: 2.03349  Sterimol/B2: 3.45275  Sterimol/B3: 4.41962
  Sterimol/B4: 8.98701  Sterimol/L: 17.5018 
 
 Surface and Volume Properties
  Accessible surface: 652.372  Positive charged surface: 426.451  Negative charged surface: 225.92  Volume: 358.625
  Hydrophobic surface: 529.84  Hydrophilic surface: 122.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.