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ENAMINE-ZINC03392912

 MMsINC code: MMs01414858
Type: Neutral
Formula: C19H18ClNO4S
SMILES:   Clc1ccc(SCCC(OCC(=O)Nc2cc(ccc2)C(=O)C)=O)cc1
InChI:   InChI=1/C19H18ClNO4S/c1-13(22)14-3-2-4-16(11-14)21-18(23)12-25-19(24)9-10-26-17-7-5-15(20)6-8-17/h2-8,11H,9-10,12H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=77.1624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.875 g/mol  logS: -5.73936  SlogP: 4.2067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0093662  Sterimol/B1: 2.45031  Sterimol/B2: 2.54093  Sterimol/B3: 3.32983
  Sterimol/B4: 6.96605  Sterimol/L: 22.7292 
 
 Surface and Volume Properties
  Accessible surface: 682.672  Positive charged surface: 350.091  Negative charged surface: 332.581  Volume: 351.75
  Hydrophobic surface: 519.662  Hydrophilic surface: 163.01
 
 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.