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PUBCHEM-ZINC04590804

 MMsINC code: MMs03138642
Type: Neutral
Formula: C14H20ClNO2S
SMILES:   Clc1ccc(SCCC(=O)NCCCOCC)cc1
InChI:   InChI=1/C14H20ClNO2S/c1-2-18-10-3-9-16-14(17)8-11-19-13-6-4-12(15)5-7-13/h4-7H,2-3,8-11H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=23.5187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.838 g/mol  logS: -3.86668  SlogP: 3.365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00946511  Sterimol/B1: 2.37526  Sterimol/B2: 2.37641  Sterimol/B3: 3.61184
  Sterimol/B4: 4.36963  Sterimol/L: 21.8308 
 
 Surface and Volume Properties
  Accessible surface: 593.434  Positive charged surface: 366.616  Negative charged surface: 226.818  Volume: 290.375
  Hydrophobic surface: 481.35  Hydrophilic surface: 112.084
 
 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.