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PUBCHEM-ZINC06179363

 MMsINC code: MMs03584281
Type: Neutral
Formula: C20H20F2N2S
SMILES:   S(C(F)F)c1ccc(\N=C/C=C/2\N(c3c(cccc3)C\2(C)C)C)cc1
InChI:   InChI=1/C20H20F2N2S/c1-20(2)16-6-4-5-7-17(16)24(3)18(20)12-13-23-14-8-10-15(11-9-14)25-19(21)22/h4-13,19H,1-3H3/b18-12-,23-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.456 g/mol  logS: -5.52752  SlogP: 6.435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660051  Sterimol/B1: 2.27304  Sterimol/B2: 2.92604  Sterimol/B3: 4.92606
  Sterimol/B4: 6.12712  Sterimol/L: 16.5801 
 
 Surface and Volume Properties
  Accessible surface: 586.615  Positive charged surface: 324.278  Negative charged surface: 262.337  Volume: 334.875
  Hydrophobic surface: 415.918  Hydrophilic surface: 170.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.