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ASINEX-ZINC00894327

 MMsINC code: MMs00210839
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1C)COc1ccc(cc1)C
InChI:   InChI=1/C19H19N3O2S/c1-14-8-10-16(11-9-14)24-12-18-20-21-19(22(18)2)25-13-17(23)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=76.6617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.7238  SlogP: 4.30312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025755  Sterimol/B1: 3.51608  Sterimol/B2: 3.54782  Sterimol/B3: 3.84578
  Sterimol/B4: 5.32111  Sterimol/L: 21.8561 
 
 Surface and Volume Properties
  Accessible surface: 644.38  Positive charged surface: 370.945  Negative charged surface: 273.435  Volume: 340.25
  Hydrophobic surface: 522.272  Hydrophilic surface: 122.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.