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PUBCHEM-ZINC04875078

 MMsINC code: MMs03180624
Type: Neutral
Formula: C16H24N2O4S
SMILES:   s1cc(nc1CN(C(=O)C1CCCC1)CCCOC)C(OC)=O
InChI:   InChI=1/C16H24N2O4S/c1-21-9-5-8-18(15(19)12-6-3-4-7-12)10-14-17-13(11-23-14)16(20)22-2/h11-12H,3-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=64.4742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.444 g/mol  logS: -2.34483  SlogP: 2.7514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580594  Sterimol/B1: 2.716  Sterimol/B2: 2.8786  Sterimol/B3: 4.00498
  Sterimol/B4: 8.84896  Sterimol/L: 17.3808 
 
 Surface and Volume Properties
  Accessible surface: 626.408  Positive charged surface: 464.881  Negative charged surface: 161.527  Volume: 324.125
  Hydrophobic surface: 535.649  Hydrophilic surface: 90.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.