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PUBCHEM-ZINC06206876

 MMsINC code: MMs03614613
Type: Neutral
Formula: C18H28N2O4S
SMILES:   s1cc(nc1CN(C(=O)C1CCCCC1)CCCOCC)C(OC)=O
InChI:   InChI=1/C18H28N2O4S/c1-3-24-11-7-10-20(17(21)14-8-5-4-6-9-14)12-16-19-15(13-25-16)18(22)23-2/h13-14H,3-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=64.9256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.498 g/mol  logS: -3.18726  SlogP: 3.5316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829448  Sterimol/B1: 3.3463  Sterimol/B2: 3.58047  Sterimol/B3: 4.52939
  Sterimol/B4: 8.69592  Sterimol/L: 18.8086 
 
 Surface and Volume Properties
  Accessible surface: 673.615  Positive charged surface: 493.743  Negative charged surface: 179.872  Volume: 358.375
  Hydrophobic surface: 566.544  Hydrophilic surface: 107.071
 
 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.