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PUBCHEM-ZINC04752917

 MMsINC code: MMs03166235
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-/m0/s1

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Potential Energy
Epot(MMFF94)=67.4888 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: 0.102045  Sterimol/B1: 2.46099  Sterimol/B2: 5.02347  Sterimol/B3: 5.98724
  Sterimol/B4: 8.01061  Sterimol/L: 18.8938 
 
 Surface and Volume Properties
  Accessible surface: 715.311  Positive charged surface: 492.043  Negative charged surface: 223.269  Volume: 397.125
  Hydrophobic surface: 536.491  Hydrophilic surface: 178.82
 
 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.