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AURORAFEINCHEMIE-ZINC06566924

 MMsINC code: MMs00477071
Type: Neutral
Formula: C18H15F4N3OS
SMILES:   S(CCC(NC(=O)c1cc(F)c(F)c(F)c1F)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C18H15F4N3OS/c1-27-7-6-13(17-23-11-4-2-3-5-12(11)24-17)25-18(26)9-8-10(19)15(21)16(22)14(9)20/h2-5,8,13H,6-7H2,1H3,(H,23,24)(H,25,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.396 g/mol  logS: -5.924  SlogP: 4.439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460946  Sterimol/B1: 2.33708  Sterimol/B2: 2.6357  Sterimol/B3: 3.99837
  Sterimol/B4: 10.4959  Sterimol/L: 16.3241 
 
 Surface and Volume Properties
  Accessible surface: 622.063  Positive charged surface: 303.183  Negative charged surface: 318.88  Volume: 326.75
  Hydrophobic surface: 530.07  Hydrophilic surface: 91.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.