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CHEMBLOCK-ZINC04271411

 MMsINC code: MMs00546933
Type: Neutral
Formula: C17H24N2O5S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)CN1CCCC1
InChI:   InChI=1/C17H24N2O5S/c1-4-23-16(21)13-11(3)14(17(22)24-5-2)25-15(13)18-12(20)10-19-8-6-7-9-19/h4-10H2,1-3H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=87.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.454 g/mol  logS: -3.73352  SlogP: 2.44422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485778  Sterimol/B1: 2.15364  Sterimol/B2: 2.53977  Sterimol/B3: 4.81198
  Sterimol/B4: 13.3028  Sterimol/L: 15.6328 
 
 Surface and Volume Properties
  Accessible surface: 669.019  Positive charged surface: 473.981  Negative charged surface: 195.038  Volume: 342.75
  Hydrophobic surface: 528.42  Hydrophilic surface: 140.599
 
 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


MMs00546934
CHEMBLOCK-ZINC04271411