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ASINEX-ZINC05017200

 MMsINC code: MMs00436460
Type: Neutral
Formula: C16H15N3OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3ccc(cc3)C)c2cc1C
InChI:   InChI=1/C16H15N3OS2/c1-10-3-5-12(6-4-10)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)=68.3015 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: 0.013129  Sterimol/B1: 2.6865  Sterimol/B2: 2.85262  Sterimol/B3: 3.5018
  Sterimol/B4: 6.86229  Sterimol/L: 18.4513 
 
 Surface and Volume Properties
  Accessible surface: 581.471  Positive charged surface: 335.867  Negative charged surface: 240.494  Volume: 300.875
  Hydrophobic surface: 440.166  Hydrophilic surface: 141.305
 
 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.