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PUBCHEM-ZINC06567208

 MMsINC code: MMs03801206
Type: Neutral
Formula: C15H12O2S3
SMILES:   s1c(ccc1-c1sccc1)-c1sc(cc1)CCC(O)=O
InChI:   InChI=1/C15H12O2S3/c16-15(17)8-4-10-3-5-13(19-10)14-7-6-12(20-14)11-2-1-9-18-11/h1-3,5-7,9H,4,8H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.457 g/mol  logS: -5.1398  SlogP: 5.22227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193224  Sterimol/B1: 2.93774  Sterimol/B2: 2.96614  Sterimol/B3: 3.23862
  Sterimol/B4: 4.90849  Sterimol/L: 19.5418 
 
 Surface and Volume Properties
  Accessible surface: 542.632  Positive charged surface: 256.066  Negative charged surface: 286.567  Volume: 279.375
  Hydrophobic surface: 442.871  Hydrophilic surface: 99.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03801207
PUBCHEM-ZINC06567208