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NCID-ZINC01659047

 MMsINC code: MMs02296766
Type: Neutral
Formula: C16H14O4S2
SMILES:   S(=O)(=O)(CC#CCS(=O)(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H14O4S2/c17-21(18,15-9-3-1-4-10-15)13-7-8-14-22(19,20)16-11-5-2-6-12-16/h1-6,9-12H,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.416 g/mol  logS: -4.38884  SlogP: 1.93761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238066  Sterimol/B1: 3.14153  Sterimol/B2: 3.61741  Sterimol/B3: 3.61804
  Sterimol/B4: 3.9318  Sterimol/L: 19.5798 
 
 Surface and Volume Properties
  Accessible surface: 578.99  Positive charged surface: 263.008  Negative charged surface: 315.982  Volume: 291
  Hydrophobic surface: 434.535  Hydrophilic surface: 144.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.