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MAYBRIDGE-ZINC00173151

 MMsINC code: MMs02147007
Type: Ionized
Formula: C7H7INO2S-
SMILES:   Ic1cc(ccc1S(=O)([O-])=[NH])C
InChI:   InChI=1/C7H7INO2S/c1-5-2-3-7(6(8)4-5)12(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)=25.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.108 g/mol  logS: -3.10132  SlogP: 1.57122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484538  Sterimol/B1: 2.85104  Sterimol/B2: 3.2519  Sterimol/B3: 3.50564
  Sterimol/B4: 5.82089  Sterimol/L: 10.726 
 
 Surface and Volume Properties
  Accessible surface: 376.101  Positive charged surface: 129.915  Negative charged surface: 246.186  Volume: 179.375
  Hydrophobic surface: 284.136  Hydrophilic surface: 91.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02147006
MAYBRIDGE-ZINC00173151