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PUBCHEM-ZINC05998115

 MMsINC code: MMs03482132
Type: Neutral
Formula: C7H7ClO3S
SMILES:   Clc1ccc(S(OC)(=O)=O)cc1
InChI:   InChI=1/C7H7ClO3S/c1-11-12(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.649 g/mol  logS: -2.51442  SlogP: 1.6751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12559  Sterimol/B1: 2.4043  Sterimol/B2: 3.25237  Sterimol/B3: 4.3082
  Sterimol/B4: 4.75809  Sterimol/L: 11.1104 
 
 Surface and Volume Properties
  Accessible surface: 356.855  Positive charged surface: 154.128  Negative charged surface: 202.727  Volume: 160.75
  Hydrophobic surface: 278.185  Hydrophilic surface: 78.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.