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NIH-ZINC00459067

 MMsINC code: MMs02521698
Type: Neutral
Formula: C16H16O4S2
SMILES:   S(=O)(=O)(C/C(/S(=O)(=O)c1ccccc1)=C\C)c1ccccc1
InChI:   InChI=1/C16H16O4S2/c1-2-14(22(19,20)16-11-7-4-8-12-16)13-21(17,18)15-9-5-3-6-10-15/h2-12H,13H2,1H3/b14-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.432 g/mol  logS: -4.03933  SlogP: 2.838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106146  Sterimol/B1: 2.42599  Sterimol/B2: 2.51507  Sterimol/B3: 5.1988
  Sterimol/B4: 8.71893  Sterimol/L: 14.1841 
 
 Surface and Volume Properties
  Accessible surface: 530  Positive charged surface: 250.763  Negative charged surface: 279.238  Volume: 296.75
  Hydrophobic surface: 431.142  Hydrophilic surface: 98.858
 
 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.