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KEYORGANICS-ZINC01391280

 MMsINC code: MMs02099817
Type: Neutral
Formula: C14H15NO5S
SMILES:   s1c2ncccc2c(OC(C(OCC)=O)C)c1C(OC)=O
InChI:   InChI=1/C14H15NO5S/c1-4-19-13(16)8(2)20-10-9-6-5-7-15-12(9)21-11(10)14(17)18-3/h5-8H,4H2,1-3H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=80.5318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.342 g/mol  logS: -4.03929  SlogP: 2.4133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494278  Sterimol/B1: 2.31298  Sterimol/B2: 4.01915  Sterimol/B3: 5.50607
  Sterimol/B4: 7.21755  Sterimol/L: 14.0837 
 
 Surface and Volume Properties
  Accessible surface: 533.456  Positive charged surface: 348.285  Negative charged surface: 181.203  Volume: 273.625
  Hydrophobic surface: 412.524  Hydrophilic surface: 120.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.