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ASINEX-ZINC00073967

 MMsINC code: MMs00069553
Type: Neutral
Formula: C17H14FN3O2S
SMILES:   s1c(nnc1NC(=O)c1ccccc1F)Cc1ccc(OC)cc1
InChI:   InChI=1/C17H14FN3O2S/c1-23-12-8-6-11(7-9-12)10-15-20-21-17(24-15)19-16(22)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.382 g/mol  logS: -5.27319  SlogP: 3.52887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670801  Sterimol/B1: 2.14809  Sterimol/B2: 3.72299  Sterimol/B3: 4.10325
  Sterimol/B4: 7.15493  Sterimol/L: 18.5137 
 
 Surface and Volume Properties
  Accessible surface: 586.36  Positive charged surface: 329.119  Negative charged surface: 257.241  Volume: 303.25
  Hydrophobic surface: 491.6  Hydrophilic surface: 94.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.