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PUBCHEM-ZINC05845840

 MMsINC code: MMs03413528
Type: Neutral
Formula: C15H19N3OS
SMILES:   S(c1ccccc1C)c1nc(N)cc(OC(CC)C)n1
InChI:   InChI=1/C15H19N3OS/c1-4-11(3)19-14-9-13(16)17-15(18-14)20-12-8-6-5-7-10(12)2/h5-9,11H,4H2,1-3H3,(H2,16,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=20.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -5.14518  SlogP: 3.69572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131322  Sterimol/B1: 3.04679  Sterimol/B2: 3.65354  Sterimol/B3: 5.08709
  Sterimol/B4: 5.16546  Sterimol/L: 15.5053 
 
 Surface and Volume Properties
  Accessible surface: 545.425  Positive charged surface: 346.604  Negative charged surface: 198.821  Volume: 286
  Hydrophobic surface: 388.775  Hydrophilic surface: 156.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.