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PUBCHEM-ZINC05973258

 MMsINC code: MMs03468770
Type: Neutral
Formula: C16H19F4N3O3S
SMILES:   S(=O)(=O)(C(F)(F)C(O)(Cn1ncnc1)c1ccc(F)cc1F)CCCCC
InChI:   InChI=1/C16H19F4N3O3S/c1-2-3-4-7-27(25,26)16(19,20)15(24,9-23-11-21-10-22-23)13-6-5-12(17)8-14(13)18/h5-6,8,10-11,24H,2-4,7,9H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=84.5518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.404 g/mol  logS: -4.4626  SlogP: 3.6397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716466  Sterimol/B1: 3.75096  Sterimol/B2: 3.92416  Sterimol/B3: 4.56055
  Sterimol/B4: 5.40524  Sterimol/L: 17.2289 
 
 Surface and Volume Properties
  Accessible surface: 595.972  Positive charged surface: 356.528  Negative charged surface: 239.444  Volume: 330.625
  Hydrophobic surface: 415.114  Hydrophilic surface: 180.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.