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PUBCHEM-ZINC06129885

 MMsINC code: MMs03550903
Type: Ionized
Formula: C17H11F3N3O3S-
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)/p-1/b14-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.353 g/mol  logS: -7.39767  SlogP: 3.58652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549426  Sterimol/B1: 2.26346  Sterimol/B2: 3.46035  Sterimol/B3: 3.47761
  Sterimol/B4: 9.68704  Sterimol/L: 13.2325 
 
 Surface and Volume Properties
  Accessible surface: 567.72  Positive charged surface: 236.05  Negative charged surface: 331.671  Volume: 318
  Hydrophobic surface: 357.61  Hydrophilic surface: 210.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs03550902
PUBCHEM-ZINC06129885