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KEYORGANICS-ZINC01405962

 MMsINC code: MMs02109267
Type: Neutral
Formula: C13H15NO7S
SMILES:   s1c(C(OC)=O)c(CC(OC)=O)c(C(OC)=O)c1NC(=O)C
InChI:   InChI=1/C13H15NO7S/c1-6(15)14-11-9(12(17)20-3)7(5-8(16)19-2)10(22-11)13(18)21-4/h5H2,1-4H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=75.6435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.329 g/mol  logS: -2.91892  SlogP: 0.99517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127549  Sterimol/B1: 2.76557  Sterimol/B2: 4.69465  Sterimol/B3: 4.90271
  Sterimol/B4: 7.4181  Sterimol/L: 13.1763 
 
 Surface and Volume Properties
  Accessible surface: 561.05  Positive charged surface: 401.402  Negative charged surface: 159.648  Volume: 280.875
  Hydrophobic surface: 432.416  Hydrophilic surface: 128.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.