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PUBCHEM-ZINC00382762

 MMsINC code: MMs02668049
Type: Ionized
Formula: C7H7INO3S-
SMILES:   Ic1cc(S(=O)([O-])=[NH])ccc1OC
InChI:   InChI=1/C7H7INO3S/c1-12-7-3-2-5(4-6(7)8)13(9,10)11/h2-4H,1H3,(H-,9,10,11)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.107 g/mol  logS: -2.67778  SlogP: 1.2714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058271  Sterimol/B1: 2.92798  Sterimol/B2: 3.20811  Sterimol/B3: 3.39587
  Sterimol/B4: 6.13027  Sterimol/L: 11.8547 
 
 Surface and Volume Properties
  Accessible surface: 398.687  Positive charged surface: 159.448  Negative charged surface: 239.239  Volume: 186.875
  Hydrophobic surface: 292.008  Hydrophilic surface: 106.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02668048
PUBCHEM-ZINC00382762