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CHEMBRIDGE-ZINC02651907

 MMsINC code: MMs00712857
Type: Neutral
Formula: C9H9ClO2S
SMILES:   Clc1cc(ccc1)CSCC(O)=O
InChI:   InChI=1/C9H9ClO2S/c10-8-3-1-2-7(4-8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.688 g/mol  logS: -3.08045  SlogP: 2.9242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683075  Sterimol/B1: 2.4193  Sterimol/B2: 3.27132  Sterimol/B3: 3.40336
  Sterimol/B4: 5.93884  Sterimol/L: 13.6312 
 
 Surface and Volume Properties
  Accessible surface: 414.055  Positive charged surface: 201.548  Negative charged surface: 212.507  Volume: 187.375
  Hydrophobic surface: 280.038  Hydrophilic surface: 134.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00712858
CHEMBRIDGE-ZINC02651907