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ASINEX-ZINC00882982

 MMsINC code: MMs00206786
Type: Neutral
Formula: C18H20N6OS2
SMILES:   S(CC(=O)Nc1ccccc1)c1nnc(n1C)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C18H20N6OS2/c1-12-9-13(2)20-17(19-12)26-10-15-22-23-18(24(15)3)27-11-16(25)21-14-7-5-4-6-8-14/h4-9H,10-11H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=56.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.531 g/mol  logS: -6.24946  SlogP: 3.87064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285864  Sterimol/B1: 2.21196  Sterimol/B2: 3.48343  Sterimol/B3: 4.01486
  Sterimol/B4: 7.10461  Sterimol/L: 23.1723 
 
 Surface and Volume Properties
  Accessible surface: 701.337  Positive charged surface: 429.071  Negative charged surface: 272.266  Volume: 367.625
  Hydrophobic surface: 519.568  Hydrophilic surface: 181.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.