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ENAMINE-ZINC03405330

 MMsINC code: MMs01422378
Type: Neutral
Formula: C17H17ClN2O5S
SMILES:   Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)NC(=O)C)cc2)cc1C
InChI:   InChI=1/C17H17ClN2O5S/c1-11-9-14(5-8-16(11)18)25-10-17(22)19-13-3-6-15(7-4-13)26(23,24)20-12(2)21/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=53.2273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.851 g/mol  logS: -4.75899  SlogP: 2.49072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269275  Sterimol/B1: 3.07689  Sterimol/B2: 3.58474  Sterimol/B3: 4.21935
  Sterimol/B4: 5.88188  Sterimol/L: 20.7816 
 
 Surface and Volume Properties
  Accessible surface: 641.795  Positive charged surface: 325.245  Negative charged surface: 316.55  Volume: 336
  Hydrophobic surface: 477.655  Hydrophilic surface: 164.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.