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NCID-ZINC01721557

 MMsINC code: MMs02346284
Type: Neutral
Formula: C5H11IO5S
SMILES:   ICC(O)C(O)COS(=O)(=O)C
InChI:   InChI=1/C5H11IO5S/c1-12(9,10)11-3-5(8)4(7)2-6/h4-5,7-8H,2-3H2,1H3/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=41.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.108 g/mol  logS: -1.35946  SlogP: -0.8806  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106522  Sterimol/B1: 2.63348  Sterimol/B2: 3.16153  Sterimol/B3: 3.84644
  Sterimol/B4: 4.34228  Sterimol/L: 13.1306 
 
 Surface and Volume Properties
  Accessible surface: 405.707  Positive charged surface: 177.442  Negative charged surface: 228.264  Volume: 182.875
  Hydrophobic surface: 247.179  Hydrophilic surface: 158.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.