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ASINEX-ZINC00794377

 MMsINC code: MMs00166278
Type: Neutral
Formula: C23H23FN2O4S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(c3c1cccc3)cccc2)CCO)c1ccc(F)cc1
InChI:   InChI=1/C23H23FN2O4S/c24-17-9-11-19(12-10-17)31(29,30)25(13-14-27)15-18(28)16-26-22-7-3-1-5-20(22)21-6-2-4-8-23(21)26/h1-12,18,27-28H,13-16H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.511 g/mol  logS: -5.01327  SlogP: 3.2441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605716  Sterimol/B1: 2.90195  Sterimol/B2: 3.79423  Sterimol/B3: 4.4942
  Sterimol/B4: 8.90453  Sterimol/L: 17.4154 
 
 Surface and Volume Properties
  Accessible surface: 664.385  Positive charged surface: 364.766  Negative charged surface: 288.807  Volume: 402.75
  Hydrophobic surface: 576.909  Hydrophilic surface: 87.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.