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MAYBRIDGE-ZINC04338166

 MMsINC code: MMs02169133
Type: Neutral
Formula: C12H9F3O2S2
SMILES:   s1c2scc(c2c(C)c1C(=O)CC(=O)C(F)(F)F)C
InChI:   InChI=1/C12H9F3O2S2/c1-5-4-18-11-9(5)6(2)10(19-11)7(16)3-8(17)12(13,14)15/h4H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.328 g/mol  logS: -5.37859  SlogP: 4.70374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0212746  Sterimol/B1: 2.63612  Sterimol/B2: 2.64102  Sterimol/B3: 2.79682
  Sterimol/B4: 6.0588  Sterimol/L: 14.3128 
 
 Surface and Volume Properties
  Accessible surface: 464.901  Positive charged surface: 155.071  Negative charged surface: 303.992  Volume: 236.125
  Hydrophobic surface: 303.864  Hydrophilic surface: 161.037
 
 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


MMs02169134
MAYBRIDGE-ZINC04338166


MMs02169136
MAYBRIDGE-ZINC04338166


MMs02169135
MAYBRIDGE-ZINC04338166


MMs02169137
MAYBRIDGE-ZINC04338166