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ENAMINE-ZINC06452566

 MMsINC code: MMs01663460
Type: Neutral
Formula: C14H11F3N4OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nnc(n1C)C(F)(F)F
InChI:   InChI=1/C14H11F3N4OS/c1-21-12(14(15,16)17)19-20-13(21)23-7-11(22)9-6-18-10-5-3-2-4-8(9)10/h2-6,18H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.329 g/mol  logS: -4.77805  SlogP: 3.9609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00802928  Sterimol/B1: 2.30344  Sterimol/B2: 2.51345  Sterimol/B3: 2.78695
  Sterimol/B4: 6.04567  Sterimol/L: 17.5315 
 
 Surface and Volume Properties
  Accessible surface: 533.731  Positive charged surface: 244.012  Negative charged surface: 284.158  Volume: 274
  Hydrophobic surface: 284.08  Hydrophilic surface: 249.651
 
 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.