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CHEMBLOCK-ZINC01424923

 MMsINC code: MMs00520450
Type: Neutral
Formula: C13H18INO4S
SMILES:   Ic1ccc(S(=O)(=O)NC(CC(C)C)C(OC)=O)cc1
InChI:   InChI=1/C13H18INO4S/c1-9(2)8-12(13(16)19-3)15-20(17,18)11-6-4-10(14)5-7-11/h4-7,9,12,15H,8H2,1-3H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=44.9847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.26 g/mol  logS: -4.18197  SlogP: 2.1572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242808  Sterimol/B1: 2.05687  Sterimol/B2: 4.06589  Sterimol/B3: 5.67068
  Sterimol/B4: 7.96434  Sterimol/L: 14.5727 
 
 Surface and Volume Properties
  Accessible surface: 536.399  Positive charged surface: 281.692  Negative charged surface: 254.707  Volume: 295
  Hydrophobic surface: 409.598  Hydrophilic surface: 126.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.