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ASINEX-ZINC00922855

 MMsINC code: MMs00222035
Type: Neutral
Formula: C25H26F3N3O4S2
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(ccc1)C(F)(F)F)c1ccc(S(=O)(=O)N(Cc2c
cccc2)C)cc1
InChI:   InChI=1/C25H26F3N3O4S2/c1-29(19-20-6-3-2-4-7-20)36(32,33)23-10-12-24(13-11-23)37(34,35)31-16-14-30(15-17-31)22-9-5-8-21(18-22)25(26,27)28/h2-13,18H,14-17,19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.626 g/mol  logS: -5.90704  SlogP: 4.6149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245205  Sterimol/B1: 2.49572  Sterimol/B2: 3.78766  Sterimol/B3: 4.96774
  Sterimol/B4: 7.14281  Sterimol/L: 24.0255 
 
 Surface and Volume Properties
  Accessible surface: 788.541  Positive charged surface: 408.42  Negative charged surface: 380.121  Volume: 467.75
  Hydrophobic surface: 568.116  Hydrophilic surface: 220.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.