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PUBCHEM-ZINC04752916

 MMsINC code: MMs03166234
Type: Neutral
Formula: C20H34N2O3S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCC(C)C)C(OCC)=O
InChI:   InChI=1/C20H34N2O3S/c1-6-9-10-16(7-2)19(23)22(12-11-15(4)5)13-18-21-17(14-26-18)20(24)25-8-3/h14-16H,6-13H2,1-5H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=50.3863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.569 g/mol  logS: -5.01953  SlogP: 5.1773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267903  Sterimol/B1: 2.16044  Sterimol/B2: 2.76078  Sterimol/B3: 8.33464
  Sterimol/B4: 9.21495  Sterimol/L: 16.0954 
 
 Surface and Volume Properties
  Accessible surface: 717.634  Positive charged surface: 485.803  Negative charged surface: 231.831  Volume: 398.125
  Hydrophobic surface: 539.759  Hydrophilic surface: 177.875
 
 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.