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ASINEX-ZINC00813421

 MMsINC code: MMs00176485
Type: Neutral
Formula: C14H12N4OS2
SMILES:   s1c(-c2nc(sc2)N)c(nc1NC(=O)c1ccccc1)C
InChI:   InChI=1/C14H12N4OS2/c1-8-11(10-7-20-13(15)17-10)21-14(16-8)18-12(19)9-5-3-2-4-6-9/h2-7H,1H3,(H2,15,17)(H,16,18,19)

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Potential Energy
Epot(MMFF94)=50.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.409 g/mol  logS: -4.69586  SlogP: 3.40952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00227586  Sterimol/B1: 2.1876  Sterimol/B2: 2.27442  Sterimol/B3: 2.51227
  Sterimol/B4: 6.41974  Sterimol/L: 18.3602 
 
 Surface and Volume Properties
  Accessible surface: 533.544  Positive charged surface: 281.594  Negative charged surface: 251.951  Volume: 277.875
  Hydrophobic surface: 387.791  Hydrophilic surface: 145.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.