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ENAMINE-ZINC03405756

 MMsINC code: MMs01422668
Type: Neutral
Formula: C13H16ClNO3S
SMILES:   Clc1ccc(SCC(OCC(=O)NC(C)C)=O)cc1
InChI:   InChI=1/C13H16ClNO3S/c1-9(2)15-12(16)7-18-13(17)8-19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=47.0233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.794 g/mol  logS: -4.37573  SlogP: 2.4999  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0190763  Sterimol/B1: 2.43454  Sterimol/B2: 3.63493  Sterimol/B3: 4.05376
  Sterimol/B4: 4.35861  Sterimol/L: 19.3819 
 
 Surface and Volume Properties
  Accessible surface: 563.187  Positive charged surface: 304.564  Negative charged surface: 258.622  Volume: 272.375
  Hydrophobic surface: 399.755  Hydrophilic surface: 163.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.