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NCID-ZINC01668506

 MMsINC code: MMs02304586
Type: Neutral
Formula: C14H14O5S3
SMILES:   S(OCCSS(=O)(=O)c1ccccc1)(=O)(=O)c1ccccc1
InChI:   InChI=1/C14H14O5S3/c15-21(16,13-7-3-1-4-8-13)19-11-12-20-22(17,18)14-9-5-2-6-10-14/h1-10H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.459 g/mol  logS: -4.81896  SlogP: 2.514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459741  Sterimol/B1: 3.22223  Sterimol/B2: 3.95247  Sterimol/B3: 4.35569
  Sterimol/B4: 5.49014  Sterimol/L: 16.7141 
 
 Surface and Volume Properties
  Accessible surface: 557.05  Positive charged surface: 235.435  Negative charged surface: 321.615  Volume: 290.375
  Hydrophobic surface: 394.06  Hydrophilic surface: 162.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.