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NCID-ZINC01725589

MMsINC code: MMs02349416

Type: Neutral
Formula: C13H17IO2S
SMILES:   I\C(=C(/S(=O)(=O)c1ccc(cc1)C)\CC)\CC
InChI:   InChI=1/C13H17IO2S/c1-4-12(14)13(5-2)17(15,16)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3/b13-12+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.5602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.247 g/mol  logS: -4.86294  SlogP: 4.34422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10231  Sterimol/B1: 2.51352  Sterimol/B2: 3.83004  Sterimol/B3: 4.84001
  Sterimol/B4: 7.52364  Sterimol/L: 13.1193 
 
 Surface and Volume Properties
  Accessible surface: 487.417  Positive charged surface: 235.177  Negative charged surface: 252.24  Volume: 269.75
  Hydrophobic surface: 409.68  Hydrophilic surface: 77.737
 
 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.