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NCID-ZINC04897186

 MMsINC code: MMs02414218
Type: Ionized
Formula: C8H7I2O3S-
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)/p-1

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Potential Energy
Epot(MMFF94)=36.3635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.015 g/mol  logS: -5.07013  SlogP: 2.9935  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101199  Sterimol/B1: 2.78611  Sterimol/B2: 3.99815  Sterimol/B3: 4.04983
  Sterimol/B4: 6.47556  Sterimol/L: 12.0278 
 
 Surface and Volume Properties
  Accessible surface: 437.582  Positive charged surface: 118.817  Negative charged surface: 318.765  Volume: 223.125
  Hydrophobic surface: 337.008  Hydrophilic surface: 100.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02414217
NCID-ZINC04897186