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IBS-ZINC06756005

 MMsINC code: MMs01967989
Type: Neutral
Formula: C16H22N2O5S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C(=O)NCCCOC
InChI:   InChI=1/C16H22N2O5S/c1-22-9-5-8-17-13(19)14(20)18-15-12(16(21)23-2)10-6-3-4-7-11(10)24-15/h3-9H2,1-2H3,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=71.9898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.427 g/mol  logS: -3.5395  SlogP: 1.50464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158779  Sterimol/B1: 2.94521  Sterimol/B2: 3.28783  Sterimol/B3: 4.38714
  Sterimol/B4: 6.7761  Sterimol/L: 20.373 
 
 Surface and Volume Properties
  Accessible surface: 634.578  Positive charged surface: 482.695  Negative charged surface: 151.883  Volume: 325.75
  Hydrophobic surface: 502.809  Hydrophilic surface: 131.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.