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MAYBRIDGE-ZINC01026307

 MMsINC code: MMs02148487
Type: Neutral
Formula: C14H9F6NO4S2
SMILES:   s1ccc(S(=O)(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1C(OC)=O
InChI:   InChI=1/C14H9F6NO4S2/c1-25-12(22)11-10(2-3-26-11)27(23,24)21-9-5-7(13(15,16)17)4-8(6-9)14(18,19)20/h2-6,21H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.349 g/mol  logS: -5.34822  SlogP: 4.9961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195131  Sterimol/B1: 4.00902  Sterimol/B2: 4.13867  Sterimol/B3: 4.69956
  Sterimol/B4: 6.409  Sterimol/L: 13.9099 
 
 Surface and Volume Properties
  Accessible surface: 553.978  Positive charged surface: 185.876  Negative charged surface: 368.102  Volume: 297.75
  Hydrophobic surface: 260.477  Hydrophilic surface: 293.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.