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PUBCHEM-ZINC06349676

 MMsINC code: MMs03679691
Type: Neutral
Formula: C19H31N3O4S
SMILES:   s1cc(nc1CN(C(=O)CCC(OCC)=O)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C19H31N3O4S/c1-6-26-18(24)8-7-17(23)22(10-14(4)5)11-16-21-15(12-27-16)19(25)20-9-13(2)3/h12-14H,6-11H2,1-5H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=37.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.54 g/mol  logS: -2.38624  SlogP: 3.1232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0924849  Sterimol/B1: 3.21754  Sterimol/B2: 4.15988  Sterimol/B3: 6.0455
  Sterimol/B4: 7.59955  Sterimol/L: 20.7749 
 
 Surface and Volume Properties
  Accessible surface: 734.185  Positive charged surface: 494.598  Negative charged surface: 239.587  Volume: 390.5
  Hydrophobic surface: 524.212  Hydrophilic surface: 209.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.