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ASINEX-ZINC04860859

 MMsINC code: MMs00387559
Type: Neutral
Formula: C19H20FN3O3S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1nnc(n1CCCOC)-c1ccoc1C
InChI:   InChI=1/C19H20FN3O3S/c1-13-16(8-11-26-13)18-21-22-19(23(18)9-3-10-25-2)27-12-17(24)14-4-6-15(20)7-5-14/h4-8,11H,3,9-10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.451 g/mol  logS: -6.83687  SlogP: 4.26352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487336  Sterimol/B1: 2.31823  Sterimol/B2: 2.44058  Sterimol/B3: 5.53884
  Sterimol/B4: 10.1444  Sterimol/L: 18.3009 
 
 Surface and Volume Properties
  Accessible surface: 668.976  Positive charged surface: 384.977  Negative charged surface: 283.999  Volume: 358.625
  Hydrophobic surface: 550.944  Hydrophilic surface: 118.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.