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PUBCHEM-ZINC06091220

 MMsINC code: MMs03537203
Type: Neutral
Formula: C6H3Cl3O3S
SMILES:   Clc1cc(Cl)cc(Cl)c1S(O)(=O)=O
InChI:   InChI=1/C6H3Cl3O3S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=7.02977 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: 0.0442814  Sterimol/B1: 2.47431  Sterimol/B2: 3.23704  Sterimol/B3: 3.32895
  Sterimol/B4: 6.20663  Sterimol/L: 11.1659 
 
 Surface and Volume Properties
  Accessible surface: 368.308  Positive charged surface: 83.9772  Negative charged surface: 284.33  Volume: 168.75
  Hydrophobic surface: 264.559  Hydrophilic surface: 103.749
 
 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


MMs03537204
PUBCHEM-ZINC06091220