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IBS-ZINC02424472

 MMsINC code: MMs01859606
Type: Neutral
Formula: C20H16FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccccc1F)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H16FN3OS/c1-12-7-9-14(10-8-12)24-20-15(13(2)23-24)11-18(26-20)19(25)22-17-6-4-3-5-16(17)21/h3-11H,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.432 g/mol  logS: -7.00892  SlogP: 5.09524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179123  Sterimol/B1: 2.45604  Sterimol/B2: 2.59366  Sterimol/B3: 3.16785
  Sterimol/B4: 9.59663  Sterimol/L: 18.4123 
 
 Surface and Volume Properties
  Accessible surface: 620.871  Positive charged surface: 309.273  Negative charged surface: 305.628  Volume: 334.75
  Hydrophobic surface: 570.571  Hydrophilic surface: 50.3
 
 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.