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NCID-ZINC01680427

 MMsINC code: MMs02314668
Type: Neutral
Formula: C7H7ClO3S
SMILES:   Clc1ccc(S(O)(=O)=O)cc1C
InChI:   InChI=1/C7H7ClO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=19.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.649 g/mol  logS: -2.32971  SlogP: 1.32942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581517  Sterimol/B1: 2.41938  Sterimol/B2: 2.76445  Sterimol/B3: 2.83168
  Sterimol/B4: 5.78183  Sterimol/L: 10.6768 
 
 Surface and Volume Properties
  Accessible surface: 356.638  Positive charged surface: 135.781  Negative charged surface: 220.856  Volume: 159.625
  Hydrophobic surface: 235.235  Hydrophilic surface: 121.403
 
 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


MMs02314669
NCID-ZINC01680427