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ASINEX-ZINC00929245

 MMsINC code: MMs00223932
Type: Neutral
Formula: C16H16N4OS3
SMILES:   s1cc(nc1NC(=O)CSc1ncnc2sc3CCCCc3c12)C
InChI:   InChI=1/C16H16N4OS3/c1-9-6-23-16(19-9)20-12(21)7-22-14-13-10-4-2-3-5-11(10)24-15(13)18-8-17-14/h6,8H,2-5,7H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=62.3798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.529 g/mol  logS: -6.75533  SlogP: 4.06576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118667  Sterimol/B1: 2.93496  Sterimol/B2: 2.98457  Sterimol/B3: 4.43209
  Sterimol/B4: 6.77608  Sterimol/L: 18.5305 
 
 Surface and Volume Properties
  Accessible surface: 606.107  Positive charged surface: 380.27  Negative charged surface: 220.368  Volume: 329.25
  Hydrophobic surface: 444.715  Hydrophilic surface: 161.392
 
 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.