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CHEMBRIDGE-ZINC04141454

 MMsINC code: MMs00763208
Type: Neutral
Formula: C14H14N6OS2
SMILES:   s1c(-c2nc(sc2)Nc2ncccn2)c(nc1NC(=O)CC)C
InChI:   InChI=1/C14H14N6OS2/c1-3-10(21)19-14-17-8(2)11(23-14)9-7-22-13(18-9)20-12-15-5-4-6-16-12/h4-7H,3H2,1-2H3,(H,17,19,21)(H,15,16,18,20)

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Potential Energy
Epot(MMFF94)=31.9856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.439 g/mol  logS: -4.54113  SlogP: 3.45712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00462566  Sterimol/B1: 2.37572  Sterimol/B2: 2.51285  Sterimol/B3: 3.24638
  Sterimol/B4: 5.25982  Sterimol/L: 20.5851 
 
 Surface and Volume Properties
  Accessible surface: 584.723  Positive charged surface: 385.295  Negative charged surface: 199.427  Volume: 301.75
  Hydrophobic surface: 424.423  Hydrophilic surface: 160.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.