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PUBCHEM-ZINC05721343

 MMsINC code: MMs03358960
Type: Neutral
Formula: C17H12F3N3O3S
SMILES:   S(\C(=C/c1oc(cc1)-c1cc(ccc1)C(F)(F)F)\C(O)=O)c1nc([nH]n1)C
InChI:   InChI=1/C17H12F3N3O3S/c1-9-21-16(23-22-9)27-14(15(24)25)8-12-5-6-13(26-12)10-3-2-4-11(7-10)17(18,19)20/h2-8H,1H3,(H,24,25)(H,21,22,23)/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.361 g/mol  logS: -7.13722  SlogP: 4.92122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394861  Sterimol/B1: 2.95622  Sterimol/B2: 4.24746  Sterimol/B3: 4.68072
  Sterimol/B4: 6.08263  Sterimol/L: 18.2269 
 
 Surface and Volume Properties
  Accessible surface: 614.523  Positive charged surface: 286.57  Negative charged surface: 327.953  Volume: 317.875
  Hydrophobic surface: 376.207  Hydrophilic surface: 238.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03358961
PUBCHEM-ZINC05721343