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ASINEX-ZINC01359979

 MMsINC code: MMs00245933
Type: Neutral
Formula: C22H24FN3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C(C)C)c1cc(F)ccc1
InChI:   InChI=1/C22H24FN3O3S/c1-15(2)16-8-10-17(11-9-16)21-24-22(29-25-21)18-5-4-12-26(14-18)30(27,28)20-7-3-6-19(23)13-20/h3,6-11,13,15,18H,4-5,12,14H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=72.3401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.516 g/mol  logS: -7.15294  SlogP: 4.5674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433156  Sterimol/B1: 3.69607  Sterimol/B2: 4.59041  Sterimol/B3: 5.07561
  Sterimol/B4: 6.24831  Sterimol/L: 21.2812 
 
 Surface and Volume Properties
  Accessible surface: 703.152  Positive charged surface: 399.363  Negative charged surface: 303.79  Volume: 388.375
  Hydrophobic surface: 564.664  Hydrophilic surface: 138.488
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.