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ASINEX-ZINC00901403

 MMsINC code: MMs00212627
Type: Neutral
Formula: C16H12F3N3O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)NCc2occc2)nc(c1)C(F)(F)F
InChI:   InChI=1/C16H12F3N3O2S2/c17-16(18,19)13-7-11(12-4-2-6-25-12)21-15(22-13)26-9-14(23)20-8-10-3-1-5-24-10/h1-7H,8-9H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.417 g/mol  logS: -6.83012  SlogP: 4.8033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169927  Sterimol/B1: 2.97969  Sterimol/B2: 3.49573  Sterimol/B3: 4.91451
  Sterimol/B4: 4.91868  Sterimol/L: 20.2416 
 
 Surface and Volume Properties
  Accessible surface: 635.621  Positive charged surface: 254.934  Negative charged surface: 380.686  Volume: 321.375
  Hydrophobic surface: 399.387  Hydrophilic surface: 236.234
 
 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.