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ASINEX-ZINC00646538

 MMsINC code: MMs00144949
Type: Neutral
Formula: C20H16F3N3O2S
SMILES:   S(CC(=O)N1c2c(CC1C)cccc2)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C20H16F3N3O2S/c1-12-9-13-5-2-3-6-15(13)26(12)18(27)11-29-19-24-14(16-7-4-8-28-16)10-17(25-19)20(21,22)23/h2-8,10,12H,9,11H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.427 g/mol  logS: -7.4845  SlogP: 5.13677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148042  Sterimol/B1: 2.21464  Sterimol/B2: 2.4185  Sterimol/B3: 3.6072
  Sterimol/B4: 8.19291  Sterimol/L: 18.1213 
 
 Surface and Volume Properties
  Accessible surface: 628.466  Positive charged surface: 295.205  Negative charged surface: 333.261  Volume: 353.25
  Hydrophobic surface: 420.887  Hydrophilic surface: 207.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.