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ASINEX-ZINC00891265

 MMsINC code: MMs00209489
Type: Neutral
Formula: C24H24FN3O4S
SMILES:   S=C(Nc1ccc(F)cc1)N(Cc1cc2c(nc1O)cc1OCCOc1c2)CC1OCCC1
InChI:   InChI=1/C24H24FN3O4S/c25-17-3-5-18(6-4-17)26-24(33)28(14-19-2-1-7-30-19)13-16-10-15-11-21-22(32-9-8-31-21)12-20(15)27-23(16)29/h3-6,10-12,19H,1-2,7-9,13-14H2,(H,26,33)(H,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.537 g/mol  logS: -6.32113  SlogP: 4.4951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767655  Sterimol/B1: 2.46064  Sterimol/B2: 4.76857  Sterimol/B3: 5.43814
  Sterimol/B4: 9.41918  Sterimol/L: 18.2533 
 
 Surface and Volume Properties
  Accessible surface: 724.115  Positive charged surface: 483.117  Negative charged surface: 235.723  Volume: 418.375
  Hydrophobic surface: 586.792  Hydrophilic surface: 137.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.