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IBS-ZINC03882844

 MMsINC code: MMs01871978
Type: Neutral
Formula: C8H9ClO3S
SMILES:   ClCCc1ccc(S(O)(=O)=O)cc1
InChI:   InChI=1/C8H9ClO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=18.1245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.676 g/mol  logS: -2.23526  SlogP: 1.14887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.067785  Sterimol/B1: 2.42004  Sterimol/B2: 2.45645  Sterimol/B3: 3.11547
  Sterimol/B4: 4.81554  Sterimol/L: 13.4937 
 
 Surface and Volume Properties
  Accessible surface: 392.891  Positive charged surface: 164.859  Negative charged surface: 228.032  Volume: 178.25
  Hydrophobic surface: 199.537  Hydrophilic surface: 193.354
 
 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


MMs01871979
IBS-ZINC03882844