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ASINEX-ZINC01360004

 MMsINC code: MMs00245946
Type: Neutral
Formula: C23H24F3N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C(C)C)c1ccccc1C(F)(F
)F
InChI:   InChI=1/C23H24F3N3O3S/c1-15(2)16-9-11-17(12-10-16)21-27-22(32-28-21)18-6-5-13-29(14-18)33(30,31)20-8-4-3-7-19(20)23(24,25)26/h3-4,7-12,15,18H,5-6,13-14H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=89.9105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.523 g/mol  logS: -7.91451  SlogP: 5.7586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637354  Sterimol/B1: 3.3475  Sterimol/B2: 4.61785  Sterimol/B3: 5.51093
  Sterimol/B4: 5.54516  Sterimol/L: 20.8586 
 
 Surface and Volume Properties
  Accessible surface: 719.911  Positive charged surface: 384.427  Negative charged surface: 335.484  Volume: 413.125
  Hydrophobic surface: 515.559  Hydrophilic surface: 204.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.