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ASINEX-ZINC00412986

 MMsINC code: MMs00129883
Type: Neutral
Formula: C15H17N5OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nnc(n1C)C(C)C)cccc2
InChI:   InChI=1/C15H17N5OS2/c1-9(2)13-18-19-15(20(13)3)22-8-12(21)17-14-16-10-6-4-5-7-11(10)23-14/h4-7,9H,8H2,1-3H3,(H,16,17,21)

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Potential Energy
Epot(MMFF94)=46.9064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.467 g/mol  logS: -5.17964  SlogP: 3.6382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016914  Sterimol/B1: 2.37351  Sterimol/B2: 3.19664  Sterimol/B3: 4.87571
  Sterimol/B4: 4.96714  Sterimol/L: 20.3045 
 
 Surface and Volume Properties
  Accessible surface: 611.425  Positive charged surface: 372.839  Negative charged surface: 238.586  Volume: 314.125
  Hydrophobic surface: 412.561  Hydrophilic surface: 198.864
 
 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.