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CHEMBLOCK-ZINC03627328

 MMsINC code: MMs00539117
Type: Neutral
Formula: C17H19NO3S
SMILES:   s1cccc1C(=O)NC(CC(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C17H19NO3S/c1-3-21-16(19)11-14(13-8-6-12(2)7-9-13)18-17(20)15-5-4-10-22-15/h4-10,14H,3,11H2,1-2H3,(H,18,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=36.0797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -4.1968  SlogP: 3.57632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105403  Sterimol/B1: 2.49825  Sterimol/B2: 3.13381  Sterimol/B3: 4.14584
  Sterimol/B4: 10.7044  Sterimol/L: 15.7273 
 
 Surface and Volume Properties
  Accessible surface: 590.175  Positive charged surface: 337.519  Negative charged surface: 252.656  Volume: 307.375
  Hydrophobic surface: 509.085  Hydrophilic surface: 81.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.