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NCID-ZINC01561918

 MMsINC code: MMs02224010
Type: Neutral
Formula: C12H8O4S2
SMILES:   S1(=O)(=O)c2c(S(=O)(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C12H8O4S2/c13-17(14)9-5-1-2-6-10(9)18(15,16)12-8-4-3-7-11(12)17/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -3.66848  SlogP: 1.6656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531347  Sterimol/B1: 2.097  Sterimol/B2: 3.83084  Sterimol/B3: 4.17139
  Sterimol/B4: 5.21268  Sterimol/L: 12.3209 
 
 Surface and Volume Properties
  Accessible surface: 418.324  Positive charged surface: 153.024  Negative charged surface: 265.3  Volume: 219.125
  Hydrophobic surface: 301.165  Hydrophilic surface: 117.159
 
 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.