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SPECS-ZINC04666714

 MMsINC code: MMs03942896
Type: Neutral
Formula: C19H14F3N3OS
SMILES:   s1nc(c2cc3c(nc12)c(F)c(F)c(NCc1ccc(OC)cc1)c3F)C
InChI:   InChI=1/C19H14F3N3OS/c1-9-12-7-13-14(20)18(23-8-10-3-5-11(26-2)6-4-10)16(22)15(21)17(13)24-19(12)27-25-9/h3-7,23H,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.401 g/mol  logS: -6.09912  SlogP: 5.45732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013974  Sterimol/B1: 1.98914  Sterimol/B2: 2.47952  Sterimol/B3: 3.09416
  Sterimol/B4: 7.98241  Sterimol/L: 19.3913 
 
 Surface and Volume Properties
  Accessible surface: 596.433  Positive charged surface: 365.625  Negative charged surface: 220.487  Volume: 328
  Hydrophobic surface: 519.175  Hydrophilic surface: 77.258
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.