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IBS-ZINC00499345

 MMsINC code: MMs01740434
Type: Neutral
Formula: C14H17N3OS
SMILES:   S(CC)c1nc(N2CCOCC2)c2c(n1)cccc2
InChI:   InChI=1/C14H17N3OS/c1-2-19-14-15-12-6-4-3-5-11(12)13(16-14)17-7-9-18-10-8-17/h3-6H,2,7-10H2,1H3

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Potential Energy
Epot(MMFF94)=86.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -4.61492  SlogP: 2.5784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868899  Sterimol/B1: 2.18625  Sterimol/B2: 3.57572  Sterimol/B3: 3.58025
  Sterimol/B4: 8.43293  Sterimol/L: 13.855 
 
 Surface and Volume Properties
  Accessible surface: 511.698  Positive charged surface: 362.721  Negative charged surface: 145.067  Volume: 265.5
  Hydrophobic surface: 404.967  Hydrophilic surface: 106.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.