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MAYBRIDGE-ZINC00074680

 MMsINC code: MMs02127878
Type: Neutral
Formula: C14H17F3O3S
SMILES:   S(=O)(=O)(Cc1cc(ccc1)C(F)(F)F)C1CCCCC1O
InChI:   InChI=1/C14H17F3O3S/c15-14(16,17)11-5-3-4-10(8-11)9-21(19,20)13-7-2-1-6-12(13)18/h3-5,8,12-13,18H,1-2,6-7,9H2/t12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.347 g/mol  logS: -3.27954  SlogP: 3.5016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893638  Sterimol/B1: 2.41577  Sterimol/B2: 2.79075  Sterimol/B3: 4.4075
  Sterimol/B4: 6.07438  Sterimol/L: 14.853 
 
 Surface and Volume Properties
  Accessible surface: 505.397  Positive charged surface: 262.453  Negative charged surface: 242.945  Volume: 267
  Hydrophobic surface: 317.293  Hydrophilic surface: 188.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.