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COMGENEX-ZINC04462558

 MMsINC code: MMs01141180
Type: Neutral
Formula: C16H28N4O4S
SMILES:   s1cc(nc1CN(CCCOC)C(=O)NCC)C(=O)NCCCOC
InChI:   InChI=1/C16H28N4O4S/c1-4-17-16(22)20(8-6-10-24-3)11-14-19-13(12-25-14)15(21)18-7-5-9-23-2/h12H,4-11H2,1-3H3,(H,17,22)(H,18,21)

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Potential Energy
Epot(MMFF94)=14.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.49 g/mol  logS: -1.28277  SlogP: 1.7438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308349  Sterimol/B1: 3.23883  Sterimol/B2: 3.35992  Sterimol/B3: 3.45997
  Sterimol/B4: 11.2854  Sterimol/L: 19.2181 
 
 Surface and Volume Properties
  Accessible surface: 708.347  Positive charged surface: 556.564  Negative charged surface: 151.784  Volume: 361.75
  Hydrophobic surface: 576.057  Hydrophilic surface: 132.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.