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ASINEX-ZINC05017198

MMsINC code: MMs00436459

Type: Neutral
Formula: C16H15N3OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3cc(ccc3)C)c2cc1C
InChI:   InChI=1/C16H15N3OS2/c1-10-4-3-5-12(6-10)19-14(20)8-21-15-13-7-11(2)22-16(13)18-9-17-15/h3-7,9H,8H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=68.2425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -6.66907  SlogP: 4.03894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179512  Sterimol/B1: 2.30691  Sterimol/B2: 3.8001  Sterimol/B3: 4.97933
  Sterimol/B4: 5.1521  Sterimol/L: 18.526 
 
 Surface and Volume Properties
  Accessible surface: 578.861  Positive charged surface: 331.313  Negative charged surface: 241.994  Volume: 298.875
  Hydrophobic surface: 436.406  Hydrophilic surface: 142.455
 
 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.