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PUBCHEM-ZINC06321869

 MMsINC code: MMs03673743
Type: Neutral
Formula: C10H9ClO3S
SMILES:   Clc1ccc(cc1)C(=O)CSCC(O)=O
InChI:   InChI=1/C10H9ClO3S/c11-8-3-1-7(2-4-8)9(12)5-15-6-10(13)14/h1-4H,5-6H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.698 g/mol  logS: -3.4118  SlogP: 2.3405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.009822  Sterimol/B1: 2.37375  Sterimol/B2: 2.37635  Sterimol/B3: 2.55635
  Sterimol/B4: 5.28804  Sterimol/L: 16.2547 
 
 Surface and Volume Properties
  Accessible surface: 438.482  Positive charged surface: 204.152  Negative charged surface: 234.33  Volume: 207.125
  Hydrophobic surface: 278.367  Hydrophilic surface: 160.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03673744
PUBCHEM-ZINC06321869