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PUBCHEM-ZINC05648416

 MMsINC code: MMs03334954
Type: Neutral
Formula: C19H18FN3OS
SMILES:   S1C(Cc2ccccc2C)C(=O)N=C1N\N=C(\C)/c1ccc(F)cc1
InChI:   InChI=1/C19H18FN3OS/c1-12-5-3-4-6-15(12)11-17-18(24)21-19(25-17)23-22-13(2)14-7-9-16(20)10-8-14/h3-10,17H,11H2,1-2H3,(H,21,23,24)/b22-13-/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=99.0904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -6.35344  SlogP: 3.68839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043028  Sterimol/B1: 2.68654  Sterimol/B2: 4.05082  Sterimol/B3: 4.12077
  Sterimol/B4: 6.62576  Sterimol/L: 16.5833 
 
 Surface and Volume Properties
  Accessible surface: 606.847  Positive charged surface: 317.428  Negative charged surface: 289.42  Volume: 331.25
  Hydrophobic surface: 485.704  Hydrophilic surface: 121.143
 
 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.