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ASINEX-ZINC00646554

 MMsINC code: MMs00144959
Type: Neutral
Formula: C19H16F3N3OS2
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2cc(ccc2)CC)nc(c1)C(F)(F)F
InChI:   InChI=1/C19H16F3N3OS2/c1-2-12-5-3-6-13(9-12)23-17(26)11-28-18-24-14(15-7-4-8-27-15)10-16(25-18)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=80.8516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.483 g/mol  logS: -8.12365  SlogP: 5.82857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136502  Sterimol/B1: 2.84397  Sterimol/B2: 3.37751  Sterimol/B3: 4.44291
  Sterimol/B4: 5.87642  Sterimol/L: 21.647 
 
 Surface and Volume Properties
  Accessible surface: 677.125  Positive charged surface: 310.164  Negative charged surface: 366.96  Volume: 357.375
  Hydrophobic surface: 441.975  Hydrophilic surface: 235.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.