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PUBCHEM-ZINC02004851

 MMsINC code: MMs02845458
Type: Neutral
Formula: C17H12FNS
SMILES:   S1Cc2c(nc3c(cccc3)c2C)-c2c1cc(F)cc2
InChI:   InChI=1/C17H12FNS/c1-10-12-4-2-3-5-15(12)19-17-13-7-6-11(18)8-16(13)20-9-14(10)17/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.354 g/mol  logS: -6.2813  SlogP: 5.22142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196248  Sterimol/B1: 2.17139  Sterimol/B2: 2.51048  Sterimol/B3: 3.24
  Sterimol/B4: 7.39243  Sterimol/L: 14.4678 
 
 Surface and Volume Properties
  Accessible surface: 469.104  Positive charged surface: 234.69  Negative charged surface: 225.29  Volume: 259.375
  Hydrophobic surface: 403.979  Hydrophilic surface: 65.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.