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ASINEX-ZINC01346271

 MMsINC code: MMs00241811
Type: Neutral
Formula: C18H15N5OS2
SMILES:   s1cccc1CNC(=O)CSc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C18H15N5OS2/c24-16(19-9-14-7-4-8-25-14)11-26-18-15-10-22-23(17(15)20-12-21-18)13-5-2-1-3-6-13/h1-8,10,12H,9,11H2,(H,19,24)

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Potential Energy
Epot(MMFF94)=78.0717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.484 g/mol  logS: -6.13263  SlogP: 3.5519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148774  Sterimol/B1: 3.29395  Sterimol/B2: 3.40091  Sterimol/B3: 3.82072
  Sterimol/B4: 5.48632  Sterimol/L: 21.5955 
 
 Surface and Volume Properties
  Accessible surface: 648.861  Positive charged surface: 366.957  Negative charged surface: 275.881  Volume: 342.75
  Hydrophobic surface: 501.812  Hydrophilic surface: 147.049
 
 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.