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IBS-ZINC01871649

 MMsINC code: MMs01779348
Type: Neutral
Formula: C14H19N3O2S
SMILES:   s1c2c(CC(OC2)(C)C)c2c1ncnc2NCCCO
InChI:   InChI=1/C14H19N3O2S/c1-14(2)6-9-10(7-19-14)20-13-11(9)12(16-8-17-13)15-4-3-5-18/h8,18H,3-7H2,1-2H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=56.5083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.391 g/mol  logS: -3.76703  SlogP: 2.60327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637101  Sterimol/B1: 2.05937  Sterimol/B2: 2.54559  Sterimol/B3: 3.94088
  Sterimol/B4: 9.37506  Sterimol/L: 13.7932 
 
 Surface and Volume Properties
  Accessible surface: 517.246  Positive charged surface: 367.411  Negative charged surface: 143.931  Volume: 271.75
  Hydrophobic surface: 327.055  Hydrophilic surface: 190.191
 
 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.