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IFLAB-ZINC04315438

 MMsINC code: MMs02039589
Type: Neutral
Formula: C19H17F2N3OS
SMILES:   S(CCNC(=O)c1cc(F)c(F)cc1)c1[nH]c(cn1)-c1ccc(cc1)C
InChI:   InChI=1/C19H17F2N3OS/c1-12-2-4-13(5-3-12)17-11-23-19(24-17)26-9-8-22-18(25)14-6-7-15(20)16(21)10-14/h2-7,10-11H,8-9H2,1H3,(H,22,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.427 g/mol  logS: -7.01177  SlogP: 4.18542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.003079  Sterimol/B1: 2.37647  Sterimol/B2: 2.51212  Sterimol/B3: 4.38013
  Sterimol/B4: 4.71008  Sterimol/L: 22.1753 
 
 Surface and Volume Properties
  Accessible surface: 649.555  Positive charged surface: 352.506  Negative charged surface: 297.049  Volume: 335.375
  Hydrophobic surface: 523.825  Hydrophilic surface: 125.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.