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MAYBRIDGE-ZINC01029126

MMsINC code: MMs02149135

Type: Neutral
Formula: C20H15F4N3O2S
SMILES:   S(=O)(=O)(n1nc(-n2c(ccc2C)C)c2c1cccc2F)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H15F4N3O2S/c1-12-9-10-13(2)26(12)19-18-16(21)7-4-8-17(18)27(25-19)30(28,29)15-6-3-5-14(11-15)20(22,23)24/h3-11H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=142.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.417 g/mol  logS: -6.05922  SlogP: 5.15024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114267  Sterimol/B1: 2.1369  Sterimol/B2: 2.62573  Sterimol/B3: 5.95207
  Sterimol/B4: 8.95277  Sterimol/L: 15.5142 
 
 Surface and Volume Properties
  Accessible surface: 616.971  Positive charged surface: 248.834  Negative charged surface: 366.441  Volume: 355
  Hydrophobic surface: 441.276  Hydrophilic surface: 175.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.