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ASINEX-ZINC00179276

 MMsINC code: MMs00085814
Type: Neutral
Formula: C13H17N3OS
SMILES:   S(Cc1ccc(OCC)cc1)c1[nH]nc(n1)CC
InChI:   InChI=1/C13H17N3OS/c1-3-12-14-13(16-15-12)18-9-10-5-7-11(8-6-10)17-4-2/h5-8H,3-4,9H2,1-2H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=41.7856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.365 g/mol  logS: -3.94607  SlogP: 3.32447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423326  Sterimol/B1: 2.29702  Sterimol/B2: 3.05988  Sterimol/B3: 3.92879
  Sterimol/B4: 5.0807  Sterimol/L: 17.9504 
 
 Surface and Volume Properties
  Accessible surface: 540.871  Positive charged surface: 361.973  Negative charged surface: 178.898  Volume: 258.625
  Hydrophobic surface: 366.152  Hydrophilic surface: 174.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.