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PUBCHEM-ZINC00967961

 MMsINC code: MMs02746101
Type: Neutral
Formula: C22H20FN3OS
SMILES:   s1cc(cc1)C(=O)NCC1N(c2c(cccc2)C(=NC1)c1ccccc1F)C
InChI:   InChI=1/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -5.51791  SlogP: 3.973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123616  Sterimol/B1: 3.58457  Sterimol/B2: 5.39833  Sterimol/B3: 5.65162
  Sterimol/B4: 6.62528  Sterimol/L: 16.3994 
 
 Surface and Volume Properties
  Accessible surface: 620.045  Positive charged surface: 330.838  Negative charged surface: 289.207  Volume: 364.625
  Hydrophobic surface: 575.976  Hydrophilic surface: 44.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.