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PUBCHEM-ZINC05845904

 MMsINC code: MMs03413559
Type: Neutral
Formula: C15H19N3OS
SMILES:   S(c1cc(ccc1)C)c1nc(OC(CC)C)nc(N)c1
InChI:   InChI=1/C15H19N3OS/c1-4-11(3)19-15-17-13(16)9-14(18-15)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)=12.3938 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: 0.200275  Sterimol/B1: 2.46581  Sterimol/B2: 2.65366  Sterimol/B3: 5.83141
  Sterimol/B4: 8.3373  Sterimol/L: 12.7417 
 
 Surface and Volume Properties
  Accessible surface: 564.311  Positive charged surface: 366.547  Negative charged surface: 197.765  Volume: 287.125
  Hydrophobic surface: 393.704  Hydrophilic surface: 170.607
 
 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.