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ASINEX-ZINC00869210

 MMsINC code: MMs00200887
Type: Neutral
Formula: C26H27FN2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NCCc1cc(OC)c(OC)cc1)cccc2)c1ccc(F)c
c1
InChI:   InChI=1/C26H27FN2O5S/c1-33-24-12-7-18(15-25(24)34-2)13-14-28-26(30)23-16-19-5-3-4-6-20(19)17-29(23)35(31,32)22-10-8-21(27)9-11-22/h3-12,15,23H,13-14,16-17H2,1-2H3,(H,28,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.575 g/mol  logS: -5.64789  SlogP: 3.58374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866975  Sterimol/B1: 4.08791  Sterimol/B2: 4.09524  Sterimol/B3: 4.93257
  Sterimol/B4: 6.90585  Sterimol/L: 20.3039 
 
 Surface and Volume Properties
  Accessible surface: 775.674  Positive charged surface: 500.578  Negative charged surface: 275.097  Volume: 449.875
  Hydrophobic surface: 686.538  Hydrophilic surface: 89.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.