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ASINEX-ZINC00540960

 MMsINC code: MMs00138690
Type: Neutral
Formula: C16H14N4OS2
SMILES:   s1c(cnc1NC(=O)CSc1ncccn1)Cc1ccccc1
InChI:   InChI=1/C16H14N4OS2/c21-14(11-22-15-17-7-4-8-18-15)20-16-19-10-13(23-16)9-12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=48.9067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -5.33453  SlogP: 3.25467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468049  Sterimol/B1: 2.52729  Sterimol/B2: 3.19994  Sterimol/B3: 5.27555
  Sterimol/B4: 5.50132  Sterimol/L: 19.2341 
 
 Surface and Volume Properties
  Accessible surface: 600.803  Positive charged surface: 373.26  Negative charged surface: 227.543  Volume: 310.375
  Hydrophobic surface: 465.768  Hydrophilic surface: 135.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.