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ASINEX-ZINC01325553

 MMsINC code: MMs00235041
Type: Neutral
Formula: C22H27FN2O4S2
SMILES:   S(=O)(=O)(N1c2c(cc(F)cc2)CCC1C)c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C22H27FN2O4S2/c1-16-7-8-17-15-18(23)9-14-22(17)25(16)31(28,29)21-12-10-20(11-13-21)30(26,27)24-19-5-3-2-4-6-19/h9-16,19,24H,2-8H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.598 g/mol  logS: -5.43925  SlogP: 3.96667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776179  Sterimol/B1: 2.66328  Sterimol/B2: 3.8532  Sterimol/B3: 5.16648
  Sterimol/B4: 8.05321  Sterimol/L: 17.6316 
 
 Surface and Volume Properties
  Accessible surface: 677.247  Positive charged surface: 385.15  Negative charged surface: 292.097  Volume: 406.25
  Hydrophobic surface: 529.877  Hydrophilic surface: 147.37
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.