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NCID-ZINC04897186

 MMsINC code: MMs02414217
Type: Neutral
Formula: C8H8I2O3S
SMILES:   ICc1ccc(cc1S(O)(=O)=O)CI
InChI:   InChI=1/C8H8I2O3S/c9-4-6-1-2-7(5-10)8(3-6)14(11,12)13/h1-3H,4-5H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=34.7193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.023 g/mol  logS: -4.99861  SlogP: 2.7704  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104186  Sterimol/B1: 3.06721  Sterimol/B2: 3.96554  Sterimol/B3: 4.16698
  Sterimol/B4: 6.04336  Sterimol/L: 11.7749 
 
 Surface and Volume Properties
  Accessible surface: 440.599  Positive charged surface: 149.206  Negative charged surface: 291.394  Volume: 222.375
  Hydrophobic surface: 340.816  Hydrophilic surface: 99.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02414218
NCID-ZINC04897186