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NCID-ZINC01737018

 MMsINC code: MMs02358175
Type: Neutral
Formula: C16H18O4S
SMILES:   S(=O)(=O)(CC(O)c1ccccc1)CC(O)c1ccccc1
InChI:   InChI=1/C16H18O4S/c17-15(13-7-3-1-4-8-13)11-21(19,20)12-16(18)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.382 g/mol  logS: -2.83243  SlogP: 2.0594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889205  Sterimol/B1: 2.92508  Sterimol/B2: 3.08428  Sterimol/B3: 5.06381
  Sterimol/B4: 5.49797  Sterimol/L: 16.7065 
 
 Surface and Volume Properties
  Accessible surface: 544.993  Positive charged surface: 281.781  Negative charged surface: 263.212  Volume: 285.125
  Hydrophobic surface: 427.036  Hydrophilic surface: 117.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.