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IFLAB-ZINC04248501

 MMsINC code: MMs02029146
Type: Neutral
Formula: C17H15F4N3O2S
SMILES:   S(=O)(=O)(NCCc1nc2n(c1)C=CC(=C2)C)c1cc(C(F)(F)F)c(F)cc1
InChI:   InChI=1/C17H15F4N3O2S/c1-11-5-7-24-10-12(23-16(24)8-11)4-6-22-27(25,26)13-2-3-15(18)14(9-13)17(19,20)21/h2-3,5,7-10,22H,4,6H2,1H3

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Potential Energy
Epot(MMFF94)=40.5454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.384 g/mol  logS: -4.11792  SlogP: 3.76107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602088  Sterimol/B1: 2.95713  Sterimol/B2: 3.1353  Sterimol/B3: 4.35913
  Sterimol/B4: 7.41484  Sterimol/L: 15.6781 
 
 Surface and Volume Properties
  Accessible surface: 620.381  Positive charged surface: 279.785  Negative charged surface: 340.596  Volume: 321.25
  Hydrophobic surface: 404.873  Hydrophilic surface: 215.508
 
 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.