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PUBCHEM-ZINC06023131

 MMsINC code: MMs03498413
Type: Neutral
Formula: C18H31N3O4S
SMILES:   s1cc(nc1CN(C(=O)CC(C)C)CCCOC)C(=O)NCCCOC
InChI:   InChI=1/C18H31N3O4S/c1-14(2)11-17(22)21(8-6-10-25-4)12-16-20-15(13-26-16)18(23)19-7-5-9-24-3/h13-14H,5-12H2,1-4H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=51.6525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.529 g/mol  logS: -2.35391  SlogP: 2.587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437963  Sterimol/B1: 2.04158  Sterimol/B2: 4.57318  Sterimol/B3: 5.38954
  Sterimol/B4: 10.2715  Sterimol/L: 19.6964 
 
 Surface and Volume Properties
  Accessible surface: 735.133  Positive charged surface: 571.539  Negative charged surface: 163.595  Volume: 383.5
  Hydrophobic surface: 598.285  Hydrophilic surface: 136.848
 
 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.