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ASINEX-ZINC00917935

 MMsINC code: MMs00219594
Type: Neutral
Formula: C20H18F3N3O2S
SMILES:   S(CCC(=O)NCCc1ccccc1)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C20H18F3N3O2S/c21-20(22,23)17-13-15(16-7-4-11-28-16)25-19(26-17)29-12-9-18(27)24-10-8-14-5-2-1-3-6-14/h1-7,11,13H,8-10,12H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.443 g/mol  logS: -6.96684  SlogP: 4.90797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195665  Sterimol/B1: 3.6172  Sterimol/B2: 3.61797  Sterimol/B3: 4.34679
  Sterimol/B4: 5.12196  Sterimol/L: 23.0785 
 
 Surface and Volume Properties
  Accessible surface: 710.548  Positive charged surface: 352.494  Negative charged surface: 358.055  Volume: 369.875
  Hydrophobic surface: 485.237  Hydrophilic surface: 225.311
 
 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.