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PUBCHEM-ZINC05846452

 MMsINC code: MMs03413909
Type: Neutral
Formula: C15H19N3O4S
SMILES:   S(=O)(=O)(c1cc(OC)ccc1)c1nc(N)cc(OC(CC)C)n1
InChI:   InChI=1/C15H19N3O4S/c1-4-10(2)22-14-9-13(16)17-15(18-14)23(19,20)12-7-5-6-11(8-12)21-3/h5-10H,4H2,1-3H3,(H2,16,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=69.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.4 g/mol  logS: -4.15438  SlogP: 2.0775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933548  Sterimol/B1: 3.96562  Sterimol/B2: 4.18796  Sterimol/B3: 4.40184
  Sterimol/B4: 6.85036  Sterimol/L: 16.7958 
 
 Surface and Volume Properties
  Accessible surface: 581.625  Positive charged surface: 380.755  Negative charged surface: 200.87  Volume: 304.5
  Hydrophobic surface: 374.092  Hydrophilic surface: 207.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.