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COMGENEX-ZINC06838360

 MMsINC code: MMs01216403
Type: Neutral
Formula: C17H28N2O4S
SMILES:   s1cc(nc1CN(C(=O)CCCCC)CCCOC)C(OCC)=O
InChI:   InChI=1/C17H28N2O4S/c1-4-6-7-9-16(20)19(10-8-11-22-3)12-15-18-14(13-24-15)17(21)23-5-2/h13H,4-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=39.9195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.487 g/mol  logS: -3.08753  SlogP: 3.5316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926493  Sterimol/B1: 2.49187  Sterimol/B2: 4.75122  Sterimol/B3: 6.20009
  Sterimol/B4: 9.4839  Sterimol/L: 18.7045 
 
 Surface and Volume Properties
  Accessible surface: 699.981  Positive charged surface: 518.466  Negative charged surface: 181.515  Volume: 356.75
  Hydrophobic surface: 566.481  Hydrophilic surface: 133.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.