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FDA-ZINC00002166

 MMsINC code: MMs01724939
Type: Neutral
Formula: C13H8Cl2O4S
SMILES:   Clc1c(Cl)c(OCC(O)=O)ccc1C(=O)c1sccc1
InChI:   InChI=1/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.175 g/mol  logS: -4.77916  SlogP: 3.7493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743387  Sterimol/B1: 3.36919  Sterimol/B2: 3.78826  Sterimol/B3: 4.59181
  Sterimol/B4: 4.9883  Sterimol/L: 16.4687 
 
 Surface and Volume Properties
  Accessible surface: 509.245  Positive charged surface: 198.741  Negative charged surface: 310.503  Volume: 258.25
  Hydrophobic surface: 371.513  Hydrophilic surface: 137.732
 
 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


MMs01724940
FDA-ZINC00002166