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ASINEX-ZINC01332550

 MMsINC code: MMs00237967
Type: Neutral
Formula: C18H25N3OS
SMILES:   S(CC(=O)N(C(C)C)C(C)C)c1nc(nc2c1cccc2)CC
InChI:   InChI=1/C18H25N3OS/c1-6-16-19-15-10-8-7-9-14(15)18(20-16)23-11-17(22)21(12(2)3)13(4)5/h7-10,12-13H,6,11H2,1-5H3

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Potential Energy
Epot(MMFF94)=57.2421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -5.03656  SlogP: 3.92967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657553  Sterimol/B1: 2.56021  Sterimol/B2: 2.87964  Sterimol/B3: 4.6652
  Sterimol/B4: 9.21812  Sterimol/L: 15.5425 
 
 Surface and Volume Properties
  Accessible surface: 605.945  Positive charged surface: 384.09  Negative charged surface: 216.937  Volume: 338.625
  Hydrophobic surface: 437.206  Hydrophilic surface: 168.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.