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IBS-ZINC02429777

 MMsINC code: MMs01861352
Type: Neutral
Formula: C24H20FN3O4S
SMILES:   S(=O)(=O)(N(CC(OC)=O)c1nc(c2cc(ccc2n1)C)-c1ccccc1)c1ccc(F)cc
1
InChI:   InChI=1/C24H20FN3O4S/c1-16-8-13-21-20(14-16)23(17-6-4-3-5-7-17)27-24(26-21)28(15-22(29)32-2)33(30,31)19-11-9-18(25)10-12-19/h3-14H,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.505 g/mol  logS: -8.04583  SlogP: 4.11262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181418  Sterimol/B1: 2.56698  Sterimol/B2: 3.47209  Sterimol/B3: 5.75143
  Sterimol/B4: 11.3263  Sterimol/L: 15.3058 
 
 Surface and Volume Properties
  Accessible surface: 716.24  Positive charged surface: 391.054  Negative charged surface: 318.802  Volume: 409.625
  Hydrophobic surface: 614.477  Hydrophilic surface: 101.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.