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NCID-ZINC05052505

 MMsINC code: MMs02433944
Type: Neutral
Formula: C13H17IO2S
SMILES:   I\C(=C/S(=O)(=O)c1ccc(cc1)C)\CCCC
InChI:   InChI=1/C13H17IO2S/c1-3-4-5-12(14)10-17(15,16)13-8-6-11(2)7-9-13/h6-10H,3-5H2,1-2H3/b12-10+

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Potential Energy
Epot(MMFF94)=58.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.247 g/mol  logS: -5.38545  SlogP: 4.34422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892927  Sterimol/B1: 2.53226  Sterimol/B2: 3.10409  Sterimol/B3: 5.85379
  Sterimol/B4: 6.56282  Sterimol/L: 14.4122 
 
 Surface and Volume Properties
  Accessible surface: 510.419  Positive charged surface: 244.4  Negative charged surface: 266.019  Volume: 269.25
  Hydrophobic surface: 442.292  Hydrophilic surface: 68.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.