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COMGENEX-ZINC04408158

 MMsINC code: MMs01137005
Type: Neutral
Formula: C17H28N2O4S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCOC)C(OC)=O
InChI:   InChI=1/C17H28N2O4S/c1-5-7-8-13(6-2)16(20)19(9-10-22-3)11-15-18-14(12-24-15)17(21)23-4/h12-13H,5-11H2,1-4H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=75.2181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.487 g/mol  logS: -3.27554  SlogP: 3.3875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100539  Sterimol/B1: 2.96485  Sterimol/B2: 3.45592  Sterimol/B3: 5.34808
  Sterimol/B4: 8.45597  Sterimol/L: 18.2349 
 
 Surface and Volume Properties
  Accessible surface: 646.177  Positive charged surface: 486.03  Negative charged surface: 160.148  Volume: 351.5
  Hydrophobic surface: 528.461  Hydrophilic surface: 117.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.