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PUBCHEM-ZINC02061704

 MMsINC code: MMs02867885
Type: Neutral
Formula: C16H17IO3S
SMILES:   Ic1ccc(S(Oc2cc(ccc2C(C)C)C)(=O)=O)cc1
InChI:   InChI=1/C16H17IO3S/c1-11(2)15-9-4-12(3)10-16(15)20-21(18,19)14-7-5-13(17)6-8-14/h4-11H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.279 g/mol  logS: -6.13856  SlogP: 4.49072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119444  Sterimol/B1: 2.18027  Sterimol/B2: 2.95147  Sterimol/B3: 3.90848
  Sterimol/B4: 8.68043  Sterimol/L: 15.176 
 
 Surface and Volume Properties
  Accessible surface: 539.787  Positive charged surface: 243.405  Negative charged surface: 296.382  Volume: 306.5
  Hydrophobic surface: 446.142  Hydrophilic surface: 93.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.