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ASINEX-ZINC00881221

 MMsINC code: MMs00205871
Type: Neutral
Formula: C21H19F3N2OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1nc2c(cc1C)cc(cc2)CC
InChI:   InChI=1/C21H19F3N2OS/c1-3-14-7-8-18-15(10-14)9-13(2)20(26-18)28-12-19(27)25-17-6-4-5-16(11-17)21(22,23)24/h4-11H,3,12H2,1-2H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.456 g/mol  logS: -7.50867  SlogP: 6.16669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195533  Sterimol/B1: 2.10675  Sterimol/B2: 3.07563  Sterimol/B3: 4.66228
  Sterimol/B4: 7.60464  Sterimol/L: 20.811 
 
 Surface and Volume Properties
  Accessible surface: 668.283  Positive charged surface: 340.199  Negative charged surface: 322.906  Volume: 358.375
  Hydrophobic surface: 458.5  Hydrophilic surface: 209.783
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.