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MAYBRIDGE-ZINC00139123

 MMsINC code: MMs02139034
Type: Neutral
Formula: C16H17FO4S
SMILES:   S(=O)(=O)(c1cc(OC)ccc1OC)c1cc(C)c(F)c(c1)C
InChI:   InChI=1/C16H17FO4S/c1-10-7-13(8-11(2)16(10)17)22(18,19)15-9-12(20-3)5-6-14(15)21-4/h5-9H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.372 g/mol  logS: -4.06611  SlogP: 3.29254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114189  Sterimol/B1: 2.89977  Sterimol/B2: 3.57251  Sterimol/B3: 5.11586
  Sterimol/B4: 7.21512  Sterimol/L: 14.0958 
 
 Surface and Volume Properties
  Accessible surface: 534.695  Positive charged surface: 334.234  Negative charged surface: 200.461  Volume: 288.625
  Hydrophobic surface: 466.205  Hydrophilic surface: 68.49
 
 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.