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ASINEX-ZINC00274386

 MMsINC code: MMs00105515
Type: Neutral
Formula: C12H10N4OS2
SMILES:   s1ccnc1NC(=O)CSc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C12H10N4OS2/c17-10(16-11-13-5-6-18-11)7-19-12-14-8-3-1-2-4-9(8)15-12/h1-6H,7H2,(H,14,15)(H,13,16,17)

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Potential Energy
Epot(MMFF94)=38.0944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.371 g/mol  logS: -4.89552  SlogP: 2.7502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00251575  Sterimol/B1: 2.37503  Sterimol/B2: 2.37506  Sterimol/B3: 3.93703
  Sterimol/B4: 4.10201  Sterimol/L: 17.9867 
 
 Surface and Volume Properties
  Accessible surface: 508.727  Positive charged surface: 285.695  Negative charged surface: 223.032  Volume: 250.875
  Hydrophobic surface: 342.04  Hydrophilic surface: 166.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.