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ASINEX-ZINC04971391

 MMsINC code: MMs00418987
Type: Neutral
Formula: C17H17FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)NC(C)C
InChI:   InChI=1/C17H17FN2OS/c1-11(2)19-17(21)15-9-16-14(7-8-22-16)20(15)10-12-3-5-13(18)6-4-12/h3-9,11H,10H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.4 g/mol  logS: -4.20769  SlogP: 4.2948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109377  Sterimol/B1: 2.4809  Sterimol/B2: 4.86114  Sterimol/B3: 5.64292
  Sterimol/B4: 6.42383  Sterimol/L: 13.3989 
 
 Surface and Volume Properties
  Accessible surface: 540.477  Positive charged surface: 283.327  Negative charged surface: 257.15  Volume: 297.125
  Hydrophobic surface: 466.687  Hydrophilic surface: 73.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.