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PUBCHEM-ZINC00382762

 MMsINC code: MMs02668048
Type: Neutral
Formula: C7H8INO3S
SMILES:   Ic1cc(S(=O)(=O)N)ccc1OC
InChI:   InChI=1/C7H8INO3S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,1H3,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.115 g/mol  logS: -2.65339  SlogP: 0.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662811  Sterimol/B1: 2.797  Sterimol/B2: 3.09098  Sterimol/B3: 3.19695
  Sterimol/B4: 6.30733  Sterimol/L: 12.0192 
 
 Surface and Volume Properties
  Accessible surface: 402.431  Positive charged surface: 189.382  Negative charged surface: 213.049  Volume: 188.875
  Hydrophobic surface: 269.393  Hydrophilic surface: 133.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02668049
PUBCHEM-ZINC00382762