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CHEMBRIDGE-ZINC05009956

 MMsINC code: MMs00825883
Type: Neutral
Formula: C20H18F3N3OS
SMILES:   S1\C(\NC(=O)C1Cc1cc(ccc1)C(F)(F)F)=N\N=C(/C)\c1ccc(cc1)C
InChI:   InChI=1/C20H18F3N3OS/c1-12-6-8-15(9-7-12)13(2)25-26-19-24-18(27)17(28-19)11-14-4-3-5-16(10-14)20(21,22)23/h3-10,17H,11H2,1-2H3,(H,24,26,27)/b25-13-/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=83.4021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.444 g/mol  logS: -7.11501  SlogP: 4.87959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438692  Sterimol/B1: 2.07579  Sterimol/B2: 2.79377  Sterimol/B3: 4.41299
  Sterimol/B4: 9.56132  Sterimol/L: 16.398 
 
 Surface and Volume Properties
  Accessible surface: 661.713  Positive charged surface: 321.389  Negative charged surface: 340.324  Volume: 354.625
  Hydrophobic surface: 445.912  Hydrophilic surface: 215.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.