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ASINEX-ZINC00850369

 MMsINC code: MMs00192175
Type: Neutral
Formula: C17H12F3N3O2S
SMILES:   S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C17H12F3N3O2S/c18-17(19,20)12-7-4-8-13(9-12)21-14(24)10-26-16-23-22-15(25-16)11-5-2-1-3-6-11/h1-9H,10H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.362 g/mol  logS: -8.02803  SlogP: 4.7977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00983915  Sterimol/B1: 3.02944  Sterimol/B2: 3.19159  Sterimol/B3: 3.88558
  Sterimol/B4: 4.32657  Sterimol/L: 21.4172 
 
 Surface and Volume Properties
  Accessible surface: 615.144  Positive charged surface: 263.287  Negative charged surface: 351.857  Volume: 309.25
  Hydrophobic surface: 360.12  Hydrophilic surface: 255.024
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.