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ENAMINE-ZINC03490706

 MMsINC code: MMs01471111
Type: Neutral
Formula: C17H14FN3OS
SMILES:   S(C(C(=O)Nc1ccccc1F)C)c1ncnc2c1cccc2
InChI:   InChI=1/C17H14FN3OS/c1-11(16(22)21-15-9-5-3-7-13(15)18)23-17-12-6-2-4-8-14(12)19-10-20-17/h2-11H,1H3,(H,21,22)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.383 g/mol  logS: -6.0857  SlogP: 3.8882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459104  Sterimol/B1: 2.35519  Sterimol/B2: 3.44726  Sterimol/B3: 5.13332
  Sterimol/B4: 6.28079  Sterimol/L: 17.6281 
 
 Surface and Volume Properties
  Accessible surface: 553.676  Positive charged surface: 305.412  Negative charged surface: 243.428  Volume: 294.875
  Hydrophobic surface: 419.367  Hydrophilic surface: 134.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.