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ASINEX-ZINC02696236

 MMsINC code: MMs00276439
Type: Neutral
Formula: C16H22N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)CCC(OCC)=O)cc1
InChI:   InChI=1/C16H22N2O5S/c1-2-23-16(20)10-9-15(19)17-13-5-7-14(8-6-13)24(21,22)18-11-3-4-12-18/h5-8H,2-4,9-12H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=37.9593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.427 g/mol  logS: -2.55213  SlogP: 1.7529  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0375546  Sterimol/B1: 2.67881  Sterimol/B2: 3.95211  Sterimol/B3: 4.19603
  Sterimol/B4: 5.43727  Sterimol/L: 21.1807 
 
 Surface and Volume Properties
  Accessible surface: 632.6  Positive charged surface: 428.047  Negative charged surface: 204.552  Volume: 323.5
  Hydrophobic surface: 466.284  Hydrophilic surface: 166.316
 
 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.