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PUBCHEM-ZINC03716770

 MMsINC code: MMs03055705
Type: Neutral
Formula: C14H19N3O3S
SMILES:   s1c(nnc1N)-c1cc(OCC)c(OCC)c(OCC)c1
InChI:   InChI=1/C14H19N3O3S/c1-4-18-10-7-9(13-16-17-14(15)21-13)8-11(19-5-2)12(10)20-6-3/h7-8H,4-6H2,1-3H3,(H2,15,17)

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Potential Energy
Epot(MMFF94)=72.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.39 g/mol  logS: -4.8624  SlogP: 2.9834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356498  Sterimol/B1: 2.45835  Sterimol/B2: 2.48199  Sterimol/B3: 3.14519
  Sterimol/B4: 11.7608  Sterimol/L: 15.5841 
 
 Surface and Volume Properties
  Accessible surface: 583.24  Positive charged surface: 393.789  Negative charged surface: 189.451  Volume: 289.25
  Hydrophobic surface: 369.721  Hydrophilic surface: 213.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.