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PUBCHEM-ZINC05973753

 MMsINC code: MMs03469349
Type: Neutral
Formula: C15H17F4N3O3S
SMILES:   S(=O)(=O)(C(F)(F)C(O)(Cn1ncnc1)c1ccc(F)cc1F)CCCC
InChI:   InChI=1/C15H17F4N3O3S/c1-2-3-6-26(24,25)15(18,19)14(23,8-22-10-20-9-21-22)12-5-4-11(16)7-13(12)17/h4-5,7,9-10,23H,2-3,6,8H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=84.5625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.377 g/mol  logS: -3.94738  SlogP: 3.2496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908801  Sterimol/B1: 3.75226  Sterimol/B2: 3.87106  Sterimol/B3: 4.8927
  Sterimol/B4: 5.02925  Sterimol/L: 16.0764 
 
 Surface and Volume Properties
  Accessible surface: 566.473  Positive charged surface: 330.536  Negative charged surface: 235.937  Volume: 314.375
  Hydrophobic surface: 384.639  Hydrophilic surface: 181.834
 
 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.