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ASINEX-ZINC04888801

 MMsINC code: MMs00395248
Type: Neutral
Formula: C19H21N3OS2
SMILES:   s1c2nc(nc(SCC(=O)Nc3ccccc3C)c2c(CC)c1C)C
InChI:   InChI=1/C19H21N3OS2/c1-5-14-12(3)25-19-17(14)18(20-13(4)21-19)24-10-16(23)22-15-9-7-6-8-11(15)2/h6-9H,5,10H2,1-4H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=91.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.529 g/mol  logS: -7.0236  SlogP: 4.90973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317906  Sterimol/B1: 1.99242  Sterimol/B2: 2.40267  Sterimol/B3: 4.33025
  Sterimol/B4: 9.1023  Sterimol/L: 17.6869 
 
 Surface and Volume Properties
  Accessible surface: 642.854  Positive charged surface: 386.333  Negative charged surface: 251.706  Volume: 351.75
  Hydrophobic surface: 534.455  Hydrophilic surface: 108.399
 
 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.