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PUBCHEM-ZINC06520131

 MMsINC code: MMs03778647
Type: Neutral
Formula: C9H14N2O4S
SMILES:   S(C)C=1N(COCCO)C(=O)NC(=O)C=1C
InChI:   InChI=1/C9H14N2O4S/c1-6-7(13)10-9(14)11(8(6)16-2)5-15-4-3-12/h12H,3-5H2,1-2H3,(H,10,13,14)

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Potential Energy
Epot(MMFF94)=9.56308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.287 g/mol  logS: -1.31625  SlogP: 0.0991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272924  Sterimol/B1: 2.39407  Sterimol/B2: 4.12619  Sterimol/B3: 5.67261
  Sterimol/B4: 5.82833  Sterimol/L: 11.1331 
 
 Surface and Volume Properties
  Accessible surface: 433.836  Positive charged surface: 283.579  Negative charged surface: 150.257  Volume: 215.25
  Hydrophobic surface: 234.94  Hydrophilic surface: 198.896
 
 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.