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ASINEX-ZINC00885326

 MMsINC code: MMs00207753
Type: Neutral
Formula: C25H22F4N4OS
SMILES:   S(CC(=O)N1CCN(CC1)c1ccc(F)cc1)c1nc(c2CCc3c(-c2n1)cccc3)C(F)(
F)F
InChI:   InChI=1/C25H22F4N4OS/c26-17-6-8-18(9-7-17)32-11-13-33(14-12-32)21(34)15-35-24-30-22-19-4-2-1-3-16(19)5-10-20(22)23(31-24)25(27,28)29/h1-4,6-9H,5,10-15H2

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Potential Energy
Epot(MMFF94)=168.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.536 g/mol  logS: -8.28003  SlogP: 5.15244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314591  Sterimol/B1: 3.00154  Sterimol/B2: 3.72658  Sterimol/B3: 4.65689
  Sterimol/B4: 6.2797  Sterimol/L: 22.1741 
 
 Surface and Volume Properties
  Accessible surface: 739.343  Positive charged surface: 394.857  Negative charged surface: 339.764  Volume: 428.875
  Hydrophobic surface: 545.407  Hydrophilic surface: 193.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.