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COMGENEX-ZINC04928730

 MMsINC code: MMs01170643
Type: Neutral
Formula: C19H31N3O4S
SMILES:   s1cc(nc1CN(C(=O)C1CCCC1)CCCOC)C(=O)NCCCOC
InChI:   InChI=1/C19H31N3O4S/c1-25-11-5-9-20-18(23)16-14-27-17(21-16)13-22(10-6-12-26-2)19(24)15-7-3-4-8-15/h14-15H,3-13H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=58.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.54 g/mol  logS: -2.45364  SlogP: 2.7311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371025  Sterimol/B1: 3.02032  Sterimol/B2: 3.96437  Sterimol/B3: 4.51562
  Sterimol/B4: 7.82596  Sterimol/L: 21.2638 
 
 Surface and Volume Properties
  Accessible surface: 737.262  Positive charged surface: 570.603  Negative charged surface: 166.659  Volume: 390
  Hydrophobic surface: 644.708  Hydrophilic surface: 92.554
 
 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.