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ASINEX-ZINC00225786

 MMsINC code: MMs00094278
Type: Neutral
Formula: C16H18O2S3
SMILES:   S(=O)(=O)(c1cc(SCC)ccc1)c1cc(SCC)ccc1
InChI:   InChI=1/C16H18O2S3/c1-3-19-13-7-5-9-15(11-13)21(17,18)16-10-6-8-14(12-16)20-4-2/h5-12H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.516 g/mol  logS: -6.04665  SlogP: 4.7434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11224  Sterimol/B1: 2.10448  Sterimol/B2: 3.93997  Sterimol/B3: 5.6858
  Sterimol/B4: 6.86087  Sterimol/L: 17.8506 
 
 Surface and Volume Properties
  Accessible surface: 584.26  Positive charged surface: 302.374  Negative charged surface: 281.885  Volume: 311.5
  Hydrophobic surface: 411.403  Hydrophilic surface: 172.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.