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ENAMINE-ZINC05262829

 MMsINC code: MMs01604176
Type: Neutral
Formula: C18H25N3OS
SMILES:   S(CC(=O)Nc1ccccc1C)c1nc(C)c(n1CC(C)C)C
InChI:   InChI=1/C18H25N3OS/c1-12(2)10-21-15(5)14(4)19-18(21)23-11-17(22)20-16-9-7-6-8-13(16)3/h6-9,12H,10-11H2,1-5H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=70.4619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -5.02068  SlogP: 4.46156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444318  Sterimol/B1: 2.66235  Sterimol/B2: 3.99656  Sterimol/B3: 4.39873
  Sterimol/B4: 7.11551  Sterimol/L: 16.84 
 
 Surface and Volume Properties
  Accessible surface: 623.052  Positive charged surface: 410.189  Negative charged surface: 212.864  Volume: 340.25
  Hydrophobic surface: 521.178  Hydrophilic surface: 101.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.