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PUBCHEM-ZINC06022340

 MMsINC code: MMs03497589
Type: Neutral
Formula: C8H8O3S
SMILES:   S(O)(=O)(=O)c1cc(ccc1)C=C
InChI:   InChI=1/C8H8O3S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h2-6H,1H2,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.215 g/mol  logS: -2.53164  SlogP: 1.0106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338985  Sterimol/B1: 2.79246  Sterimol/B2: 2.81672  Sterimol/B3: 3.0494
  Sterimol/B4: 5.18887  Sterimol/L: 11.4448 
 
 Surface and Volume Properties
  Accessible surface: 356.626  Positive charged surface: 149.336  Negative charged surface: 207.289  Volume: 157.5
  Hydrophobic surface: 197.814  Hydrophilic surface: 158.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03497590
PUBCHEM-ZINC06022340