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PUBCHEM-ZINC01013306

 MMsINC code: MMs02756852
Type: Neutral
Formula: C18H16FNOS
SMILES:   S(Cc1cc(F)c(OC)cc1)c1c2nc(ccc2ccc1)C
InChI:   InChI=1/C18H16FNOS/c1-12-6-8-14-4-3-5-17(18(14)20-12)22-11-13-7-9-16(21-2)15(19)10-13/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.396 g/mol  logS: -5.42147  SlogP: 5.24962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483077  Sterimol/B1: 1.969  Sterimol/B2: 3.48355  Sterimol/B3: 4.1917
  Sterimol/B4: 8.85638  Sterimol/L: 17.1632 
 
 Surface and Volume Properties
  Accessible surface: 561.601  Positive charged surface: 336.068  Negative charged surface: 219.942  Volume: 297.25
  Hydrophobic surface: 511.333  Hydrophilic surface: 50.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.