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PUBCHEM-ZINC06423975

 MMsINC code: MMs03723787
Type: Tautomer
Formula: C22H18N2O3S
SMILES:   s1cccc1/C(/O)=C/1\C(N(CCc2ccccc2)C(=O)C\1=O)c1ccncc1
InChI:   InChI=1/C22H18N2O3S/c25-20(17-7-4-14-28-17)18-19(16-8-11-23-12-9-16)24(22(27)21(18)26)13-10-15-5-2-1-3-6-15/h1-9,11-12,14,19,25H,10,13H2/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.463 g/mol  logS: -4.2405  SlogP: 3.90297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0615758  Sterimol/B1: 3.27167  Sterimol/B2: 4.40498  Sterimol/B3: 4.57753
  Sterimol/B4: 6.57238  Sterimol/L: 18.0585 
 
 Surface and Volume Properties
  Accessible surface: 617.096  Positive charged surface: 357.512  Negative charged surface: 259.584  Volume: 359.625
  Hydrophobic surface: 506.87  Hydrophilic surface: 110.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03723784
PUBCHEM-ZINC06423975