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ASINEX-ZINC00558235

 MMsINC code: MMs00139472
Type: Neutral
Formula: C16H13FN2O2S
SMILES:   s1c2cc(F)ccc2nc1NC(=O)c1cccc(C)c1OC
InChI:   InChI=1/C16H13FN2O2S/c1-9-4-3-5-11(14(9)21-2)15(20)19-16-18-12-7-6-10(17)8-13(12)22-16/h3-8H,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.356 g/mol  logS: -5.14755  SlogP: 4.00472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011805  Sterimol/B1: 2.12489  Sterimol/B2: 3.20988  Sterimol/B3: 4.16934
  Sterimol/B4: 5.72663  Sterimol/L: 16.7483 
 
 Surface and Volume Properties
  Accessible surface: 532.804  Positive charged surface: 302.106  Negative charged surface: 230.698  Volume: 279.875
  Hydrophobic surface: 460.127  Hydrophilic surface: 72.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.