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NANOSIN-ZINC02027106

 MMsINC code: MMs02201753
Type: Neutral
Formula: C7H7IO3S
SMILES:   Ic1ccc(OS(=O)(=O)C)cc1
InChI:   InChI=1/C7H7IO3S/c1-12(9,10)11-7-4-2-6(8)3-5-7/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.1 g/mol  logS: -2.64987  SlogP: 1.6296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082007  Sterimol/B1: 2.68246  Sterimol/B2: 2.99422  Sterimol/B3: 3.27861
  Sterimol/B4: 4.75532  Sterimol/L: 11.9857 
 
 Surface and Volume Properties
  Accessible surface: 377.823  Positive charged surface: 129.052  Negative charged surface: 248.771  Volume: 177.875
  Hydrophobic surface: 295.976  Hydrophilic surface: 81.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.