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ASINEX-ZINC00179839

 MMsINC code: MMs00085934
Type: Neutral
Formula: C18H15FN2OS
SMILES:   s1c(cnc1NC(=O)c1ccc(cc1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C18H15FN2OS/c1-12-2-6-14(7-3-12)17(22)21-18-20-11-16(23-18)10-13-4-8-15(19)9-5-13/h2-9,11H,10H2,1H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.395 g/mol  logS: -5.55099  SlogP: 4.43369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513565  Sterimol/B1: 3.7032  Sterimol/B2: 3.70535  Sterimol/B3: 4.42222
  Sterimol/B4: 4.81769  Sterimol/L: 18.0416 
 
 Surface and Volume Properties
  Accessible surface: 578.477  Positive charged surface: 312.459  Negative charged surface: 266.018  Volume: 300.375
  Hydrophobic surface: 515.698  Hydrophilic surface: 62.779
 
 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.