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ASINEX-ZINC01359983

 MMsINC code: MMs00245937
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-/m1/s1

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Potential Energy
Epot(MMFF94)=71.5623 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: 0.0551429  Sterimol/B1: 3.7285  Sterimol/B2: 4.60639  Sterimol/B3: 4.7538
  Sterimol/B4: 6.34687  Sterimol/L: 18.1856 
 
 Surface and Volume Properties
  Accessible surface: 690.098  Positive charged surface: 392.405  Negative charged surface: 297.692  Volume: 390.125
  Hydrophobic surface: 548.896  Hydrophilic surface: 141.202
 
 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.