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MAYBRIDGE-ZINC01048961

 MMsINC code: MMs02157756
Type: Neutral
Formula: C14H9F6NO4S2
SMILES:   s1ccc(NS(=O)(=O)c2cc(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)21-27(23,24)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)=64.4954 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: 0.268436  Sterimol/B1: 2.85751  Sterimol/B2: 3.19268  Sterimol/B3: 6.57619
  Sterimol/B4: 7.79359  Sterimol/L: 12.3413 
 
 Surface and Volume Properties
  Accessible surface: 559.368  Positive charged surface: 187.026  Negative charged surface: 372.342  Volume: 299
  Hydrophobic surface: 253.383  Hydrophilic surface: 305.985
 
 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.