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ASINEX-ZINC00807855

 MMsINC code: MMs00173662
Type: Neutral
Formula: C23H20FN3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OCC)C(=O)c2c(-c2ccc(F)cc2)c1C
InChI:   InChI=1/C23H20FN3O3S/c1-3-30-18-7-5-4-6-17(18)26-19(28)12-27-13-25-22-21(23(27)29)20(14(2)31-22)15-8-10-16(24)11-9-15/h4-11,13H,3,12H2,1-2H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=95.6506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.495 g/mol  logS: -7.35552  SlogP: 5.01562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959835  Sterimol/B1: 3.51531  Sterimol/B2: 4.12713  Sterimol/B3: 5.78902
  Sterimol/B4: 6.48053  Sterimol/L: 18.702 
 
 Surface and Volume Properties
  Accessible surface: 721.433  Positive charged surface: 419.943  Negative charged surface: 301.49  Volume: 391.125
  Hydrophobic surface: 602.012  Hydrophilic surface: 119.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.