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ASINEX-ZINC00413170

 MMsINC code: MMs00129980
Type: Neutral
Formula: C16H14FN3O2S
SMILES:   S(CC(=O)c1ccccc1F)c1nnc(n1CC)-c1occc1
InChI:   InChI=1/C16H14FN3O2S/c1-2-20-15(14-8-5-9-22-14)18-19-16(20)23-10-13(21)11-6-3-4-7-12(11)17/h3-9H,2,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.371 g/mol  logS: -6.47508  SlogP: 3.9385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133472  Sterimol/B1: 2.10119  Sterimol/B2: 2.4597  Sterimol/B3: 3.42945
  Sterimol/B4: 7.08703  Sterimol/L: 18.1997 
 
 Surface and Volume Properties
  Accessible surface: 562.135  Positive charged surface: 292.963  Negative charged surface: 269.172  Volume: 294.5
  Hydrophobic surface: 443.85  Hydrophilic surface: 118.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.