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PUBCHEM-ZINC05845832

 MMsINC code: MMs03413524
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(c1cc(OC)ccc1)c1nc(N)cc(OC(CC)C)n1
InChI:   InChI=1/C15H19N3O2S/c1-4-10(2)20-14-9-13(16)17-15(18-14)21-12-7-5-6-11(8-12)19-3/h5-10H,4H2,1-3H3,(H2,16,17,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=23.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -5.03509  SlogP: 3.3959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977295  Sterimol/B1: 3.19551  Sterimol/B2: 4.38418  Sterimol/B3: 4.73152
  Sterimol/B4: 5.01007  Sterimol/L: 16.628 
 
 Surface and Volume Properties
  Accessible surface: 571.286  Positive charged surface: 390.783  Negative charged surface: 180.503  Volume: 291.5
  Hydrophobic surface: 392.919  Hydrophilic surface: 178.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.