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SIAL-ZINC04761392

 MMsINC code: MMs03924808
Type: Neutral
Formula: C9H9IO2S
SMILES:   I\C(=C/S(=O)(=O)c1ccccc1)\C
InChI:   InChI=1/C9H9IO2S/c1-8(10)7-13(11,12)9-5-3-2-4-6-9/h2-7H,1H3/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.139 g/mol  logS: -3.67932  SlogP: 2.8655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151294  Sterimol/B1: 2.77687  Sterimol/B2: 3.84867  Sterimol/B3: 4.48136
  Sterimol/B4: 5.51971  Sterimol/L: 11.8601 
 
 Surface and Volume Properties
  Accessible surface: 398.486  Positive charged surface: 142.21  Negative charged surface: 256.276  Volume: 198.25
  Hydrophobic surface: 339.358  Hydrophilic surface: 59.128
 
 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.