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ASINEX-ZINC00800152

 MMsINC code: MMs00169682
Type: Neutral
Formula: C20H21F3N2O2S
SMILES:   s1cccc1C(N(Cc1ccccc1)C(=O)C(F)(F)F)C(=O)NC1CCCC1
InChI:   InChI=1/C20H21F3N2O2S/c21-20(22,23)19(27)25(13-14-7-2-1-3-8-14)17(16-11-6-12-28-16)18(26)24-15-9-4-5-10-15/h1-3,6-8,11-12,15,17H,4-5,9-10,13H2,(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.46 g/mol  logS: -5.21107  SlogP: 5.2209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152928  Sterimol/B1: 3.44629  Sterimol/B2: 3.69404  Sterimol/B3: 5.59297
  Sterimol/B4: 7.29123  Sterimol/L: 15.4441 
 
 Surface and Volume Properties
  Accessible surface: 598.426  Positive charged surface: 330.137  Negative charged surface: 268.289  Volume: 358.125
  Hydrophobic surface: 474.272  Hydrophilic surface: 124.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.