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IBS-ZINC02399883

 MMsINC code: MMs01851468
Type: Neutral
Formula: C21H18FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCc1ccc(F)cc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C21H18FN3OS/c1-13-4-3-5-17(10-13)25-21-18(14(2)24-25)11-19(27-21)20(26)23-12-15-6-8-16(22)9-7-15/h3-11H,12H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -6.95296  SlogP: 5.03934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449244  Sterimol/B1: 2.84846  Sterimol/B2: 3.17169  Sterimol/B3: 4.39636
  Sterimol/B4: 8.83705  Sterimol/L: 17.3272 
 
 Surface and Volume Properties
  Accessible surface: 659.844  Positive charged surface: 339.981  Negative charged surface: 313.729  Volume: 352
  Hydrophobic surface: 597.983  Hydrophilic surface: 61.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.