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COMGENEX-ZINC05096422

 MMsINC code: MMs01174416
Type: Neutral
Formula: C20H35N3O4S
SMILES:   s1cc(nc1CN(C(=O)CCCCCC)CCCOC)C(=O)NCCCOC
InChI:   InChI=1/C20H35N3O4S/c1-4-5-6-7-10-19(24)23(12-9-14-27-3)15-18-22-17(16-28-18)20(25)21-11-8-13-26-2/h16H,4-15H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=36.4194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.583 g/mol  logS: -3.38435  SlogP: 3.5113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736354  Sterimol/B1: 2.47315  Sterimol/B2: 5.31797  Sterimol/B3: 6.78044
  Sterimol/B4: 9.32003  Sterimol/L: 22.7791 
 
 Surface and Volume Properties
  Accessible surface: 808.478  Positive charged surface: 636.487  Negative charged surface: 171.991  Volume: 421
  Hydrophobic surface: 686.838  Hydrophilic surface: 121.64
 
 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.