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COMGENEX-ZINC04406799

 MMsINC code: MMs01136575
Type: Neutral
Formula: C17H27N3O4S
SMILES:   s1cc(nc1CN(C(=O)C1CC1)CCCOC)C(=O)NCCCOC
InChI:   InChI=1/C17H27N3O4S/c1-23-9-3-7-18-16(21)14-12-25-15(19-14)11-20(8-4-10-24-2)17(22)13-5-6-13/h12-13H,3-11H2,1-2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=49.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.486 g/mol  logS: -1.4232  SlogP: 1.9509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258841  Sterimol/B1: 2.88909  Sterimol/B2: 3.54089  Sterimol/B3: 3.73633
  Sterimol/B4: 7.41338  Sterimol/L: 21.4451 
 
 Surface and Volume Properties
  Accessible surface: 665.954  Positive charged surface: 502.81  Negative charged surface: 163.144  Volume: 359.75
  Hydrophobic surface: 543.614  Hydrophilic surface: 122.34
 
 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.