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ASINEX-ZINC00901189

 MMsINC code: MMs00212608
Type: Neutral
Formula: C22H20F3N3O2S
SMILES:   S(C(C(=O)Nc1ccccc1OCC)C)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C22H20F3N3O2S/c1-3-30-18-12-8-7-11-16(18)26-20(29)14(2)31-21-27-17(15-9-5-4-6-10-15)13-19(28-21)22(23,24)25/h4-14H,3H2,1-2H3,(H,26,29)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.481 g/mol  logS: -8.21676  SlogP: 5.9919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147961  Sterimol/B1: 2.63581  Sterimol/B2: 2.8069  Sterimol/B3: 3.76215
  Sterimol/B4: 8.77223  Sterimol/L: 20.0765 
 
 Surface and Volume Properties
  Accessible surface: 711.765  Positive charged surface: 360.103  Negative charged surface: 347.15  Volume: 391.75
  Hydrophobic surface: 483.779  Hydrophilic surface: 227.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.