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PUBCHEM-ZINC03126538

 MMsINC code: MMs02997788
Type: Neutral
Formula: C21H15F6NO4S2
SMILES:   s1c(cc(NS(=O)(=O)c2ccc(cc2)C)c1C(OC)=O)-c1cc(cc(c1)C(F)(F)F)
C(F)(F)F
InChI:   InChI=1/C21H15F6NO4S2/c1-11-3-5-15(6-4-11)34(30,31)28-16-10-17(33-18(16)19(29)32-2)12-7-13(20(22,23)24)9-14(8-12)21(25,26)27/h3-10,28H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.474 g/mol  logS: -8.21732  SlogP: 6.97152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205433  Sterimol/B1: 2.21963  Sterimol/B2: 2.53906  Sterimol/B3: 7.76827
  Sterimol/B4: 10.689  Sterimol/L: 15.324 
 
 Surface and Volume Properties
  Accessible surface: 707.987  Positive charged surface: 268.65  Negative charged surface: 439.338  Volume: 396
  Hydrophobic surface: 400.359  Hydrophilic surface: 307.628
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.