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ASINEX-ZINC00193523

 MMsINC code: MMs00089322
Type: Neutral
Formula: C16H14N2OS2
SMILES:   s1c2cc(NC(=O)c3cc(ccc3)C)ccc2nc1SC
InChI:   InChI=1/C16H14N2OS2/c1-10-4-3-5-11(8-10)15(19)17-12-6-7-13-14(9-12)21-16(18-13)20-2/h3-9H,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=63.0458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -6.13704  SlogP: 4.57892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126206  Sterimol/B1: 2.47193  Sterimol/B2: 2.53442  Sterimol/B3: 3.40708
  Sterimol/B4: 5.97285  Sterimol/L: 18.7275 
 
 Surface and Volume Properties
  Accessible surface: 558.725  Positive charged surface: 282.427  Negative charged surface: 276.298  Volume: 287.125
  Hydrophobic surface: 454.845  Hydrophilic surface: 103.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.