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CHEMBRIDGE-ZINC04803306

 MMsINC code: MMs00787210
Type: Neutral
Formula: C18H14F3NO3S2
SMILES:   S1\C(=C\c2oc(cc2)-c2cc(ccc2)C(F)(F)F)\C(=O)N(CCOC)C1=S
InChI:   InChI=1/C18H14F3NO3S2/c1-24-8-7-22-16(23)15(27-17(22)26)10-13-5-6-14(25-13)11-3-2-4-12(9-11)18(19,20)21/h2-6,9-10H,7-8H2,1H3/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.44 g/mol  logS: -7.58389  SlogP: 5.1245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491799  Sterimol/B1: 2.24939  Sterimol/B2: 3.61752  Sterimol/B3: 5.54565
  Sterimol/B4: 7.82082  Sterimol/L: 16.8674 
 
 Surface and Volume Properties
  Accessible surface: 625.493  Positive charged surface: 303.568  Negative charged surface: 321.925  Volume: 337.25
  Hydrophobic surface: 401.638  Hydrophilic surface: 223.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.