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COMGENEX-ZINC04751546

 MMsINC code: MMs01156741
Type: Neutral
Formula: C19H33N3O4S
SMILES:   s1cc(nc1CN(C(=O)CCCCC)CCCOC)C(=O)NCCCOC
InChI:   InChI=1/C19H33N3O4S/c1-4-5-6-9-18(23)22(11-8-13-26-3)14-17-21-16(15-27-17)19(24)20-10-7-12-25-2/h15H,4-14H2,1-3H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=36.4105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.556 g/mol  logS: -2.86913  SlogP: 3.1212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768814  Sterimol/B1: 2.44063  Sterimol/B2: 5.85527  Sterimol/B3: 7.01917
  Sterimol/B4: 8.68241  Sterimol/L: 21.6535 
 
 Surface and Volume Properties
  Accessible surface: 782.487  Positive charged surface: 616.668  Negative charged surface: 165.819  Volume: 401.5
  Hydrophobic surface: 660.055  Hydrophilic surface: 122.432
 
 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.