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PUBCHEM-ZINC05362120

 MMsINC code: MMs03248951
Type: Neutral
Formula: C7H7IO2S
SMILES:   Ic1cc(S(=O)(=O)C)ccc1
InChI:   InChI=1/C7H7IO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.101 g/mol  logS: -2.51709  SlogP: 1.6947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124082  Sterimol/B1: 2.06425  Sterimol/B2: 3.97286  Sterimol/B3: 4.11382
  Sterimol/B4: 4.97029  Sterimol/L: 10.7072 
 
 Surface and Volume Properties
  Accessible surface: 364.274  Positive charged surface: 124.989  Negative charged surface: 239.285  Volume: 172.375
  Hydrophobic surface: 297.332  Hydrophilic surface: 66.942
 
 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.