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PUBCHEM-ZINC06321047

 MMsINC code: MMs03672609
Type: Neutral
Formula: C10H8Cl2O3S
SMILES:   Clc1cc(Cl)ccc1C(=O)CSCC(O)=O
InChI:   InChI=1/C10H8Cl2O3S/c11-6-1-2-7(8(12)3-6)9(13)4-16-5-10(14)15/h1-3H,4-5H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.143 g/mol  logS: -4.14609  SlogP: 2.9939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00983888  Sterimol/B1: 2.37443  Sterimol/B2: 2.37568  Sterimol/B3: 2.54889
  Sterimol/B4: 6.50085  Sterimol/L: 16.2495 
 
 Surface and Volume Properties
  Accessible surface: 458.046  Positive charged surface: 191.903  Negative charged surface: 266.143  Volume: 221.125
  Hydrophobic surface: 305.957  Hydrophilic surface: 152.089
 
 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


MMs03672610
PUBCHEM-ZINC06321047