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IFLAB-ZINC05145482

 MMsINC code: MMs02071640
Type: Neutral
Formula: C15H20N2O6S
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)NC(OCC)=O)c1NC(=O)CC
InChI:   InChI=1/C15H20N2O6S/c1-5-9(18)16-13-10(12(19)17-15(21)23-7-3)8(4)11(24-13)14(20)22-6-2/h5-7H2,1-4H3,(H,16,18)(H,17,19,21)

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Potential Energy
Epot(MMFF94)=46.2012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.399 g/mol  logS: -3.72091  SlogP: 2.46802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509411  Sterimol/B1: 2.3991  Sterimol/B2: 3.24637  Sterimol/B3: 4.20476
  Sterimol/B4: 10.6183  Sterimol/L: 18.4792 
 
 Surface and Volume Properties
  Accessible surface: 638.564  Positive charged surface: 419.774  Negative charged surface: 218.79  Volume: 316.875
  Hydrophobic surface: 424.495  Hydrophilic surface: 214.069
 
 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.