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IFLAB-ZINC05145334

 MMsINC code: MMs02071517
Type: Neutral
Formula: C14H16N2O6S
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)N)c1NC(=O)C=1OCCOC=1
InChI:   InChI=1/C14H16N2O6S/c1-3-21-14(19)10-7(2)9(11(15)17)13(23-10)16-12(18)8-6-20-4-5-22-8/h6H,3-5H2,1-2H3,(H2,15,17)(H,16,18)

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Potential Energy
Epot(MMFF94)=84.7706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.356 g/mol  logS: -3.35511  SlogP: 1.15882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245959  Sterimol/B1: 1.969  Sterimol/B2: 2.95006  Sterimol/B3: 3.17889
  Sterimol/B4: 9.12472  Sterimol/L: 16.8946 
 
 Surface and Volume Properties
  Accessible surface: 572.806  Positive charged surface: 363.793  Negative charged surface: 209.013  Volume: 287.625
  Hydrophobic surface: 367.308  Hydrophilic surface: 205.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.