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MAYBRIDGE-ZINC00173122

 MMsINC code: MMs02146976
Type: Neutral
Formula: C7H8INO2S
SMILES:   Ic1ccccc1S(=O)(=O)NC
InChI:   InChI=1/C7H8INO2S/c1-9-12(10,11)7-5-3-2-4-6(7)8/h2-5,9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.116 g/mol  logS: -2.21438  SlogP: 1.1993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204983  Sterimol/B1: 2.11775  Sterimol/B2: 3.20986  Sterimol/B3: 5.23
  Sterimol/B4: 5.71065  Sterimol/L: 10.1184 
 
 Surface and Volume Properties
  Accessible surface: 366.218  Positive charged surface: 170.743  Negative charged surface: 195.475  Volume: 182.75
  Hydrophobic surface: 293.507  Hydrophilic surface: 72.711
 
 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: no related molecules available.