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PUBCHEM-ZINC06424111

MMsINC code: MMs03724059

Type: Neutral
Formula: C18H14F3N3OS
SMILES:   S1CC(=O)N(Cc2[nH]c3c(n2)cccc3)C1c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C18H14F3N3OS/c19-18(20,21)12-7-5-11(6-8-12)17-24(16(25)10-26-17)9-15-22-13-3-1-2-4-14(13)23-15/h1-8,17H,9-10H2,(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.6912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.39 g/mol  logS: -5.52244  SlogP: 5.0293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826437  Sterimol/B1: 2.90609  Sterimol/B2: 3.52868  Sterimol/B3: 4.03904
  Sterimol/B4: 8.47876  Sterimol/L: 16.1873 
 
 Surface and Volume Properties
  Accessible surface: 570.24  Positive charged surface: 268.914  Negative charged surface: 301.327  Volume: 315.5
  Hydrophobic surface: 358.136  Hydrophilic surface: 212.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.