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PUBCHEM-ZINC05845810

 MMsINC code: MMs03413517
Type: Neutral
Formula: C15H19N3OS
SMILES:   S(c1cc(ccc1)C)c1nc(N)cc(OC(CC)C)n1
InChI:   InChI=1/C15H19N3OS/c1-4-11(3)19-14-9-13(16)17-15(18-14)20-12-7-5-6-10(2)8-12/h5-9,11H,4H2,1-3H3,(H2,16,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=14.6067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.403 g/mol  logS: -5.45863  SlogP: 3.69572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112857  Sterimol/B1: 3.17338  Sterimol/B2: 3.71846  Sterimol/B3: 4.89438
  Sterimol/B4: 5.17287  Sterimol/L: 15.5545 
 
 Surface and Volume Properties
  Accessible surface: 558.661  Positive charged surface: 361.55  Negative charged surface: 197.111  Volume: 286.875
  Hydrophobic surface: 390.965  Hydrophilic surface: 167.696
 
 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.