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PUBCHEM-ZINC04717871

 MMsINC code: MMs03162818
Type: Neutral
Formula: C20H34N2O3S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCCCC)C(OCC)=O
InChI:   InChI=1/C20H34N2O3S/c1-5-9-11-13-22(19(23)16(7-3)12-10-6-2)14-18-21-17(15-26-18)20(24)25-8-4/h15-16H,5-14H2,1-4H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=47.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.569 g/mol  logS: -5.01953  SlogP: 5.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821563  Sterimol/B1: 2.49787  Sterimol/B2: 4.09281  Sterimol/B3: 4.39989
  Sterimol/B4: 10.1721  Sterimol/L: 17.6058 
 
 Surface and Volume Properties
  Accessible surface: 726.921  Positive charged surface: 497.437  Negative charged surface: 229.484  Volume: 398.375
  Hydrophobic surface: 564.665  Hydrophilic surface: 162.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.