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PUBCHEM-ZINC02872445

 MMsINC code: MMs02949339
Type: Neutral
Formula: C13H20INO4S
SMILES:   Ic1cc(S(=O)(=O)NCCCOC(C)C)ccc1OC
InChI:   InChI=1/C13H20INO4S/c1-10(2)19-8-4-7-15-20(16,17)11-5-6-13(18-3)12(14)9-11/h5-6,9-10,15H,4,7-8H2,1-3H3

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Potential Energy
Epot(MMFF94)=26.5885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.276 g/mol  logS: -3.26359  SlogP: 2.3932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751253  Sterimol/B1: 4.18664  Sterimol/B2: 4.47485  Sterimol/B3: 4.4817
  Sterimol/B4: 5.70436  Sterimol/L: 16.4634 
 
 Surface and Volume Properties
  Accessible surface: 597.787  Positive charged surface: 352.532  Negative charged surface: 245.255  Volume: 306.75
  Hydrophobic surface: 464.207  Hydrophilic surface: 133.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.