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IBS-ZINC06662598

 MMsINC code: MMs01962970
Type: Neutral
Formula: C17H22N2O6S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OC)=O)c1NC(=O)C(=O)N1CCOCC1
InChI:   InChI=1/C17H22N2O6S/c1-17(2)8-10-11(9-25-17)26-14(12(10)16(22)23-3)18-13(20)15(21)19-4-6-24-7-5-19/h4-9H2,1-3H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=145.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.437 g/mol  logS: -3.39918  SlogP: 1.44967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387485  Sterimol/B1: 2.72012  Sterimol/B2: 3.98527  Sterimol/B3: 4.179
  Sterimol/B4: 7.17698  Sterimol/L: 17.7159 
 
 Surface and Volume Properties
  Accessible surface: 623.126  Positive charged surface: 458.824  Negative charged surface: 164.302  Volume: 337.625
  Hydrophobic surface: 454.339  Hydrophilic surface: 168.787
 
 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.