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ASINEX-ZINC01340336

 MMsINC code: MMs00239605
Type: Neutral
Formula: C14H14N4OS3
SMILES:   s1c2nc(nc(SCC(=O)Nc3sccn3)c2c(C)c1C)C
InChI:   InChI=1/C14H14N4OS3/c1-7-8(2)22-13-11(7)12(16-9(3)17-13)21-6-10(19)18-14-15-4-5-20-14/h4-5H,6H2,1-3H3,(H,15,18,19)

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Potential Energy
Epot(MMFF94)=66.7722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.491 g/mol  logS: -5.81928  SlogP: 3.80386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102195  Sterimol/B1: 2.40674  Sterimol/B2: 2.51221  Sterimol/B3: 2.52411
  Sterimol/B4: 8.70693  Sterimol/L: 17.5175 
 
 Surface and Volume Properties
  Accessible surface: 571.276  Positive charged surface: 325.143  Negative charged surface: 241.394  Volume: 303.625
  Hydrophobic surface: 436.954  Hydrophilic surface: 134.322
 
 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.