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COMGENEX-ZINC04924860

 MMsINC code: MMs01169679
Type: Neutral
Formula: C17H27N3O4S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCC(OCC)=O)CCCCC)C
InChI:   InChI=1/C17H27N3O4S/c1-4-6-7-10-20(15(22)8-9-16(23)24-5-2)11-14(21)19-17-18-13(3)12-25-17/h12H,4-11H2,1-3H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=39.0617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.486 g/mol  logS: -3.49695  SlogP: 2.75212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0508884  Sterimol/B1: 2.25851  Sterimol/B2: 3.08791  Sterimol/B3: 4.48862
  Sterimol/B4: 12.6407  Sterimol/L: 19.6189 
 
 Surface and Volume Properties
  Accessible surface: 704.753  Positive charged surface: 483.454  Negative charged surface: 221.299  Volume: 357.75
  Hydrophobic surface: 521.686  Hydrophilic surface: 183.067
 
 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.