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PUBCHEM-ZINC05597724

 MMsINC code: MMs03318670
Type: Neutral
Formula: C16H18ClNO2S
SMILES:   Clc1cc(ccc1)CNS(=O)(=O)c1ccc(cc1)CCC
InChI:   InChI=1/C16H18ClNO2S/c1-2-4-13-7-9-16(10-8-13)21(19,20)18-12-14-5-3-6-15(17)11-14/h3,5-11,18H,2,4,12H2,1H3

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Potential Energy
Epot(MMFF94)=17.6725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.844 g/mol  logS: -5.22941  SlogP: 4.03737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610585  Sterimol/B1: 3.14621  Sterimol/B2: 3.65475  Sterimol/B3: 4.35396
  Sterimol/B4: 5.63343  Sterimol/L: 18.6656 
 
 Surface and Volume Properties
  Accessible surface: 574.493  Positive charged surface: 291.978  Negative charged surface: 282.515  Volume: 298.75
  Hydrophobic surface: 467.412  Hydrophilic surface: 107.081
 
 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.