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ASINEX-ZINC04161516

 MMsINC code: MMs00312741
Type: Neutral
Formula: C16H22N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCCC2)n1CCCOC
InChI:   InChI=1/C16H22N4O2S2/c1-22-10-5-9-20-15(13-6-4-11-23-13)17-18-16(20)24-12-14(21)19-7-2-3-8-19/h4,6,11H,2-3,5,7-10,12H2,1H3

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Potential Energy
Epot(MMFF94)=49.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.51 g/mol  logS: -4.77211  SlogP: 3.024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222442  Sterimol/B1: 2.13439  Sterimol/B2: 2.49983  Sterimol/B3: 3.58381
  Sterimol/B4: 10.7546  Sterimol/L: 18.0185 
 
 Surface and Volume Properties
  Accessible surface: 641.758  Positive charged surface: 442.337  Negative charged surface: 199.421  Volume: 343.25
  Hydrophobic surface: 529.975  Hydrophilic surface: 111.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.