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ASINEX-ZINC01355991

 MMsINC code: MMs00244325
Type: Neutral
Formula: C18H25N3OS
SMILES:   S(CC(=O)NC(CC)(C)C)c1nc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C18H25N3OS/c1-6-18(4,5)21-15(22)11-23-17-13-9-7-8-10-14(13)19-16(20-17)12(2)3/h7-10,12H,6,11H2,1-5H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=65.4403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -5.21888  SlogP: 4.1501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479283  Sterimol/B1: 3.62323  Sterimol/B2: 3.62511  Sterimol/B3: 5.42262
  Sterimol/B4: 6.44241  Sterimol/L: 17.1728 
 
 Surface and Volume Properties
  Accessible surface: 608.845  Positive charged surface: 387.921  Negative charged surface: 215.361  Volume: 337.875
  Hydrophobic surface: 433.207  Hydrophilic surface: 175.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.