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IFLAB-ZINC05145487

 MMsINC code: MMs02071643
Type: Neutral
Formula: C17H24N2O6S
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)NC(OCC)=O)c1NC(=O)C(C)(C)C
InChI:   InChI=1/C17H24N2O6S/c1-7-24-14(21)11-9(3)10(12(20)18-16(23)25-8-2)13(26-11)19-15(22)17(4,5)6/h7-8H2,1-6H3,(H,19,22)(H,18,20,23)

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Potential Energy
Epot(MMFF94)=59.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.453 g/mol  logS: -4.12445  SlogP: 3.10412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712577  Sterimol/B1: 2.71022  Sterimol/B2: 4.74463  Sterimol/B3: 4.82751
  Sterimol/B4: 8.34747  Sterimol/L: 18.3141 
 
 Surface and Volume Properties
  Accessible surface: 679.294  Positive charged surface: 436.871  Negative charged surface: 242.423  Volume: 351.125
  Hydrophobic surface: 453.687  Hydrophilic surface: 225.607
 
 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.