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ASINEX-ZINC04967189

 MMsINC code: MMs00416026
Type: Neutral
Formula: C16H13N5OS3
SMILES:   s1cc(nc1NC(=O)CSc1n2c(SC=C2c2ccccc2)nn1)C
InChI:   InChI=1/C16H13N5OS3/c1-10-7-23-14(17-10)18-13(22)9-25-16-20-19-15-21(16)12(8-24-15)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,18,22)

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Potential Energy
Epot(MMFF94)=88.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.512 g/mol  logS: -6.56401  SlogP: 3.54351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292565  Sterimol/B1: 3.2585  Sterimol/B2: 3.60126  Sterimol/B3: 5.74776
  Sterimol/B4: 5.78397  Sterimol/L: 17.8347 
 
 Surface and Volume Properties
  Accessible surface: 615.825  Positive charged surface: 310.811  Negative charged surface: 305.014  Volume: 328.875
  Hydrophobic surface: 463.721  Hydrophilic surface: 152.104
 
 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.