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ASINEX-ZINC01359589

 MMsINC code: MMs00245708
Type: Neutral
Formula: C20H17F4N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(F)cc1)c1ccccc1C(F)(F)F
InChI:   InChI=1/C20H17F4N3O3S/c21-15-9-7-13(8-10-15)18-25-19(30-26-18)14-4-3-11-27(12-14)31(28,29)17-6-2-1-5-16(17)20(22,23)24/h1-2,5-10,14H,3-4,11-12H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=84.7161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.432 g/mol  logS: -6.70513  SlogP: 4.7743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872548  Sterimol/B1: 2.33478  Sterimol/B2: 2.64925  Sterimol/B3: 5.66452
  Sterimol/B4: 7.94222  Sterimol/L: 17.9824 
 
 Surface and Volume Properties
  Accessible surface: 633.122  Positive charged surface: 292.025  Negative charged surface: 341.097  Volume: 361.125
  Hydrophobic surface: 463.614  Hydrophilic surface: 169.508
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.