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MAYBRIDGE-ZINC00173151

 MMsINC code: MMs02147006
Type: Neutral
Formula: C7H8INO2S
SMILES:   Ic1cc(ccc1S(=O)(=O)N)C
InChI:   InChI=1/C7H8INO2S/c1-5-2-3-7(6(8)4-5)12(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)=8.35582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.116 g/mol  logS: -3.07693  SlogP: 1.24702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072642  Sterimol/B1: 2.84186  Sterimol/B2: 3.56756  Sterimol/B3: 4.02755
  Sterimol/B4: 4.87516  Sterimol/L: 10.8361 
 
 Surface and Volume Properties
  Accessible surface: 374.974  Positive charged surface: 158.757  Negative charged surface: 216.217  Volume: 178.125
  Hydrophobic surface: 258.606  Hydrophilic surface: 116.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02147007
MAYBRIDGE-ZINC00173151