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SIAL-ZINC04761318

 MMsINC code: MMs03924807
Type: Neutral
Formula: C12H15ClO2S
SMILES:   Cl\C(=C\S(=O)(=O)c1ccccc1)\CCCC
InChI:   InChI=1/C12H15ClO2S/c1-2-3-7-11(13)10-16(14,15)12-8-5-4-6-9-12/h4-6,8-10H,2-3,7H2,1H3/b11-10-

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Potential Energy
Epot(MMFF94)=50.1936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.769 g/mol  logS: -3.86854  SlogP: 3.8396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11334  Sterimol/B1: 2.35109  Sterimol/B2: 3.38011  Sterimol/B3: 4.26401
  Sterimol/B4: 6.5871  Sterimol/L: 13.0937 
 
 Surface and Volume Properties
  Accessible surface: 474.31  Positive charged surface: 254.26  Negative charged surface: 220.05  Volume: 237.375
  Hydrophobic surface: 399.59  Hydrophilic surface: 74.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.