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PUBCHEM-ZINC06523429

 MMsINC code: MMs03781547
Type: Neutral
Formula: C11H16N2O5S
SMILES:   S(C(N1C=C(C)C(=O)NC1=O)CC(OC)=O)CCO
InChI:   InChI=1/C11H16N2O5S/c1-7-6-13(11(17)12-10(7)16)8(19-4-3-14)5-9(15)18-2/h6,8,14H,3-5H2,1-2H3,(H,12,16,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=28.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.324 g/mol  logS: -1.28417  SlogP: 0.0567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17303  Sterimol/B1: 2.40642  Sterimol/B2: 4.23058  Sterimol/B3: 5.7829
  Sterimol/B4: 6.35685  Sterimol/L: 13.5761 
 
 Surface and Volume Properties
  Accessible surface: 490.585  Positive charged surface: 329.432  Negative charged surface: 161.154  Volume: 248.75
  Hydrophobic surface: 266.551  Hydrophilic surface: 224.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.