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OTAVA-ZINC05553310

 MMsINC code: MMs02601361
Type: Neutral
Formula: C6H3Cl3O3S
SMILES:   Clc1c(Cl)c(Cl)ccc1S(O)(=O)=O
InChI:   InChI=1/C6H3Cl3O3S/c7-3-1-2-4(13(10,11)12)6(9)5(3)8/h1-2H,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=19.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.512 g/mol  logS: -3.63782  SlogP: 2.3278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437212  Sterimol/B1: 2.47125  Sterimol/B2: 2.49212  Sterimol/B3: 3.31152
  Sterimol/B4: 6.1593  Sterimol/L: 11.1554 
 
 Surface and Volume Properties
  Accessible surface: 365.798  Positive charged surface: 88.6456  Negative charged surface: 277.152  Volume: 169.625
  Hydrophobic surface: 254.023  Hydrophilic surface: 111.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02601362
OTAVA-ZINC05553310