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CHEMDIV-ZINC00080285

 MMsINC code: MMs00831167
Type: Neutral
Formula: C11H13NO5S
SMILES:   s1ccc(NC(=O)CC(OCC)=O)c1C(OC)=O
InChI:   InChI=1/C11H13NO5S/c1-3-17-9(14)6-8(13)12-7-4-5-18-10(7)11(15)16-2/h4-5H,3,6H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=45.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.293 g/mol  logS: -2.39267  SlogP: 1.4264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0124841  Sterimol/B1: 2.37073  Sterimol/B2: 2.5509  Sterimol/B3: 3.12702
  Sterimol/B4: 6.71825  Sterimol/L: 16.9805 
 
 Surface and Volume Properties
  Accessible surface: 498.578  Positive charged surface: 319.973  Negative charged surface: 178.605  Volume: 235.375
  Hydrophobic surface: 374.247  Hydrophilic surface: 124.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.