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ENAMINE-ZINC02664110

 MMsINC code: MMs01284134
Type: Neutral
Formula: C17H17NO5S
SMILES:   s1c(ccc1C)C(OCC(=O)Nc1ccccc1C(OCC)=O)=O
InChI:   InChI=1/C17H17NO5S/c1-3-22-16(20)12-6-4-5-7-13(12)18-15(19)10-23-17(21)14-9-8-11(2)24-14/h4-9H,3,10H2,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=76.7082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.391 g/mol  logS: -4.59204  SlogP: 3.02872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302967  Sterimol/B1: 2.53756  Sterimol/B2: 2.6746  Sterimol/B3: 4.4344
  Sterimol/B4: 8.36075  Sterimol/L: 19.345 
 
 Surface and Volume Properties
  Accessible surface: 632.813  Positive charged surface: 369.759  Negative charged surface: 263.055  Volume: 315.5
  Hydrophobic surface: 500.957  Hydrophilic surface: 131.856
 
 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.