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PUBCHEM-ZINC00578735

 MMsINC code: MMs02709018
Type: Neutral
Formula: C19H18F2N4O3S
SMILES:   S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C\C(=O)N)/c1cc(F)cc(F)c1)C(C)C
InChI:   InChI=1/C19H18F2N4O3S/c1-10(2)29(27,28)25-17-7-11(3-4-16(17)24-19(25)23)15(9-18(22)26)12-5-13(20)8-14(21)6-12/h3-10H,1-2H3,(H2,22,26)(H2,23,24)/b15-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.44 g/mol  logS: -6.02411  SlogP: 2.21729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.216759  Sterimol/B1: 2.23287  Sterimol/B2: 4.89839  Sterimol/B3: 5.28128
  Sterimol/B4: 8.28222  Sterimol/L: 14.7766 
 
 Surface and Volume Properties
  Accessible surface: 613.869  Positive charged surface: 335.573  Negative charged surface: 278.296  Volume: 353.5
  Hydrophobic surface: 355.69  Hydrophilic surface: 258.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.