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PUBCHEM-ZINC06575813

 MMsINC code: MMs03805294
Type: Neutral
Formula: C16H16O2S2
SMILES:   S(=O)(C\C=C\CS(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H16O2S2/c17-19(15-9-3-1-4-10-15)13-7-8-14-20(18)16-11-5-2-6-12-16/h1-12H,13-14H2/b8-7+/t19-,20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.434 g/mol  logS: -4.26538  SlogP: 3.1582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298077  Sterimol/B1: 2.81295  Sterimol/B2: 3.41699  Sterimol/B3: 3.48753
  Sterimol/B4: 4.33052  Sterimol/L: 19.0584 
 
 Surface and Volume Properties
  Accessible surface: 569.101  Positive charged surface: 327.808  Negative charged surface: 241.293  Volume: 287.875
  Hydrophobic surface: 460.825  Hydrophilic surface: 108.276
 
 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.