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PUBCHEM-ZINC02002590

 MMsINC code: MMs02844375
Type: Neutral
Formula: C14H10Cl2O4S
SMILES:   Clc1c(Cl)c(OCC(O)=O)ccc1C(=O)c1sc(cc1)C
InChI:   InChI=1/C14H10Cl2O4S/c1-7-2-5-10(21-7)14(19)8-3-4-9(13(16)12(8)15)20-6-11(17)18/h2-5H,6H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.202 g/mol  logS: -5.09255  SlogP: 4.05772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735311  Sterimol/B1: 2.23678  Sterimol/B2: 3.19952  Sterimol/B3: 5.42908
  Sterimol/B4: 7.03248  Sterimol/L: 16.4512 
 
 Surface and Volume Properties
  Accessible surface: 536.122  Positive charged surface: 233.167  Negative charged surface: 302.955  Volume: 275.125
  Hydrophobic surface: 398.36  Hydrophilic surface: 137.762
 
 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


MMs02844376
PUBCHEM-ZINC02002590