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CHEMDIV-ZINC02502419

 MMsINC code: MMs00882726
Type: Neutral
Formula: C18H15FN2OS
SMILES:   S(CCC(=O)Nc1ccc(F)cc1)c1nc2c(cc1)cccc2
InChI:   InChI=1/C18H15FN2OS/c19-14-6-8-15(9-7-14)20-17(22)11-12-23-18-10-5-13-3-1-2-4-16(13)21-18/h1-10H,11-12H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.395 g/mol  logS: -5.47941  SlogP: 4.4948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119583  Sterimol/B1: 2.58189  Sterimol/B2: 2.92098  Sterimol/B3: 3.113
  Sterimol/B4: 6.93003  Sterimol/L: 17.8744 
 
 Surface and Volume Properties
  Accessible surface: 582.467  Positive charged surface: 308.927  Negative charged surface: 268.004  Volume: 302
  Hydrophobic surface: 491.293  Hydrophilic surface: 91.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.