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CHEMBRIDGE-ZINC02651907

 MMsINC code: MMs00712858
Type: Ionized
Formula: C9H8ClO2S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.68 g/mol  logS: -3.3409  SlogP: 1.5895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601381  Sterimol/B1: 2.47715  Sterimol/B2: 3.0656  Sterimol/B3: 3.14177
  Sterimol/B4: 5.8395  Sterimol/L: 12.7359 
 
 Surface and Volume Properties
  Accessible surface: 410.47  Positive charged surface: 161.138  Negative charged surface: 249.332  Volume: 188.25
  Hydrophobic surface: 278.643  Hydrophilic surface: 131.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00712857
CHEMBRIDGE-ZINC02651907