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PUBCHEM-ZINC00339741

 MMsINC code: MMs02658967
Type: Neutral
Formula: C13H13ClO2S
SMILES:   ClC1CC(S(=O)(=O)c2ccccc2)C=CC=C1
InChI:   InChI=1/C13H13ClO2S/c14-11-6-4-5-9-13(10-11)17(15,16)12-7-2-1-3-8-12/h1-9,11,13H,10H2/t11-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=60.2454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.764 g/mol  logS: -3.6531  SlogP: 3.3723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107852  Sterimol/B1: 2.79726  Sterimol/B2: 3.8321  Sterimol/B3: 4.75411
  Sterimol/B4: 4.96513  Sterimol/L: 13.4453 
 
 Surface and Volume Properties
  Accessible surface: 448.667  Positive charged surface: 196.24  Negative charged surface: 252.427  Volume: 236.875
  Hydrophobic surface: 309.027  Hydrophilic surface: 139.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.