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PUBCHEM-ZINC02179275

 MMsINC code: MMs02881887
Type: Neutral
Formula: C14H20ClNO2S
SMILES:   Clc1ccc(SC(C(=O)NCCCOCC)C)cc1
InChI:   InChI=1/C14H20ClNO2S/c1-3-18-10-4-9-16-14(17)11(2)19-13-7-5-12(15)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=43.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.838 g/mol  logS: -4.31197  SlogP: 3.3634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488345  Sterimol/B1: 2.3967  Sterimol/B2: 3.95503  Sterimol/B3: 5.88433
  Sterimol/B4: 6.32236  Sterimol/L: 16.6244 
 
 Surface and Volume Properties
  Accessible surface: 579.497  Positive charged surface: 347.552  Negative charged surface: 231.945  Volume: 290.125
  Hydrophobic surface: 467.031  Hydrophilic surface: 112.466
 
 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.