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PUBCHEM-ZINC04788647

 MMsINC code: MMs03171481
Type: Neutral
Formula: C20H16F3N3OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(CC)/C/1=N\c1cc(ccc1)C(F)(
F)F
InChI:   InChI=1/C20H16F3N3OS2/c1-3-26-17(27)16(18-25(2)14-9-4-5-10-15(14)28-18)29-19(26)24-13-8-6-7-12(11-13)20(21,22)23/h4-11H,3H2,1-2H3/b18-16-,24-19+

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Potential Energy
Epot(MMFF94)=151.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.494 g/mol  logS: -6.93695  SlogP: 6.0109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613146  Sterimol/B1: 2.20823  Sterimol/B2: 3.09521  Sterimol/B3: 5.18249
  Sterimol/B4: 6.17944  Sterimol/L: 19.0353 
 
 Surface and Volume Properties
  Accessible surface: 613.724  Positive charged surface: 287.215  Negative charged surface: 326.509  Volume: 359.5
  Hydrophobic surface: 387.93  Hydrophilic surface: 225.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.