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CHEMBLOCK-ZINC01430497

 MMsINC code: MMs00523535
Type: Neutral
Formula: C14H12F3N3O2S
SMILES:   s1ccnc1NC(=O)c1cc(F)c(N2CCOCC2)c(F)c1F
InChI:   InChI=1/C14H12F3N3O2S/c15-9-7-8(13(21)19-14-18-1-6-23-14)10(16)11(17)12(9)20-2-4-22-5-3-20/h1,6-7H,2-5H2,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.329 g/mol  logS: -3.93007  SlogP: 2.6493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455589  Sterimol/B1: 3.30609  Sterimol/B2: 3.54373  Sterimol/B3: 3.62243
  Sterimol/B4: 4.7929  Sterimol/L: 17.2755 
 
 Surface and Volume Properties
  Accessible surface: 528.92  Positive charged surface: 320.64  Negative charged surface: 208.28  Volume: 273.875
  Hydrophobic surface: 444.056  Hydrophilic surface: 84.864
 
 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.