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PUBCHEM-ZINC05524281

 MMsINC code: MMs03297082
Type: Neutral
Formula: C14H21ClO2S
SMILES:   ClC(CCCCCC)CS(=O)(=O)c1ccccc1
InChI:   InChI=1/C14H21ClO2S/c1-2-3-4-6-9-13(15)12-18(16,17)14-10-7-5-8-11-14/h5,7-8,10-11,13H,2-4,6,9,12H2,1H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=26.9498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.839 g/mol  logS: -4.88071  SlogP: 4.458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447452  Sterimol/B1: 3.3595  Sterimol/B2: 3.69195  Sterimol/B3: 4.29638
  Sterimol/B4: 4.56357  Sterimol/L: 18.5963 
 
 Surface and Volume Properties
  Accessible surface: 546.459  Positive charged surface: 326.733  Negative charged surface: 219.726  Volume: 280.25
  Hydrophobic surface: 428.456  Hydrophilic surface: 118.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.