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ASINEX-ZINC00919874

 MMsINC code: MMs00220549
Type: Neutral
Formula: C20H18F3N3O4S
SMILES:   S(CC(=O)NCc1occc1)c1nc(cc(n1)C(F)(F)F)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H18F3N3O4S/c1-28-15-6-5-12(8-16(15)29-2)14-9-17(20(21,22)23)26-19(25-14)31-11-18(27)24-10-13-4-3-7-30-13/h3-9H,10-11H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.441 g/mol  logS: -7.30833  SlogP: 4.759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126442  Sterimol/B1: 2.90189  Sterimol/B2: 3.52786  Sterimol/B3: 5.64357
  Sterimol/B4: 6.52868  Sterimol/L: 22.7117 
 
 Surface and Volume Properties
  Accessible surface: 741.731  Positive charged surface: 408.68  Negative charged surface: 327.086  Volume: 380.125
  Hydrophobic surface: 485.729  Hydrophilic surface: 256.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.