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PUBCHEM-ZINC02002591

 MMsINC code: MMs02844377
Type: Neutral
Formula: C13H8Cl2O4S
SMILES:   Clc1c(Cl)c(OCC(O)=O)ccc1C(=O)c1ccsc1
InChI:   InChI=1/C13H8Cl2O4S/c14-11-8(13(18)7-3-4-20-6-7)1-2-9(12(11)15)19-5-10(16)17/h1-4,6H,5H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.175 g/mol  logS: -4.62624  SlogP: 3.7493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895023  Sterimol/B1: 2.3793  Sterimol/B2: 3.76778  Sterimol/B3: 4.33956
  Sterimol/B4: 5.79595  Sterimol/L: 16.2443 
 
 Surface and Volume Properties
  Accessible surface: 504.539  Positive charged surface: 184.093  Negative charged surface: 320.446  Volume: 260
  Hydrophobic surface: 367.99  Hydrophilic surface: 136.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02844378
PUBCHEM-ZINC02002591