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IFLAB-ZINC05145463

 MMsINC code: MMs02071625
Type: Neutral
Formula: C16H22N2O6S
SMILES:   s1c(C(OCC)=O)c(C)c(C(=O)NC(OC)=O)c1NC(=O)C(C)(C)C
InChI:   InChI=1/C16H22N2O6S/c1-7-24-13(20)10-8(2)9(11(19)17-15(22)23-6)12(25-10)18-14(21)16(3,4)5/h7H2,1-6H3,(H,18,21)(H,17,19,22)

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Potential Energy
Epot(MMFF94)=61.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.426 g/mol  logS: -3.79724  SlogP: 2.71402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630232  Sterimol/B1: 3.02563  Sterimol/B2: 4.14521  Sterimol/B3: 5.60362
  Sterimol/B4: 8.03211  Sterimol/L: 16.2006 
 
 Surface and Volume Properties
  Accessible surface: 641.61  Positive charged surface: 419.556  Negative charged surface: 222.054  Volume: 333.625
  Hydrophobic surface: 433.763  Hydrophilic surface: 207.847
 
 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.