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ASINEX-ZINC00875320

 MMsINC code: MMs00203379
Type: Neutral
Formula: C24H26FN3O2S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc(cc2)C)Cc1ccc(F)cc1)NCC1OCCC1
InChI:   InChI=1/C24H26FN3O2S/c1-16-4-7-18-12-19(23(29)27-22(18)11-16)15-28(14-17-5-8-20(25)9-6-17)24(31)26-13-21-3-2-10-30-21/h4-9,11-12,21H,2-3,10,13-15H2,1H3,(H,26,31)(H,27,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.555 g/mol  logS: -6.48949  SlogP: 4.97642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914544  Sterimol/B1: 2.62005  Sterimol/B2: 4.87848  Sterimol/B3: 5.69224
  Sterimol/B4: 9.41594  Sterimol/L: 16.2732 
 
 Surface and Volume Properties
  Accessible surface: 727.615  Positive charged surface: 437.259  Negative charged surface: 284.641  Volume: 418.625
  Hydrophobic surface: 582.867  Hydrophilic surface: 144.748
 
 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.