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PUBCHEM-ZINC05362111

 MMsINC code: MMs03248948
Type: Neutral
Formula: C7H7IO2S
SMILES:   Ic1ccc(S(=O)(=O)C)cc1
InChI:   InChI=1/C7H7IO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1429 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: 0.119205  Sterimol/B1: 2.15408  Sterimol/B2: 3.61712  Sterimol/B3: 3.61889
  Sterimol/B4: 4.09777  Sterimol/L: 12.2103 
 
 Surface and Volume Properties
  Accessible surface: 363.441  Positive charged surface: 125.622  Negative charged surface: 237.819  Volume: 171.5
  Hydrophobic surface: 296.498  Hydrophilic surface: 66.943
 
 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.