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PUBCHEM-ZINC06621489

 MMsINC code: MMs03824955
Type: Neutral
Formula: C24H22N2O3S
SMILES:   s1cccc1C(=O)C1C(N(Cc2ccccc2)C(=O)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H22N2O3S/c1-25(2)18-12-10-17(11-13-18)21-20(22(27)19-9-6-14-30-19)23(28)24(29)26(21)15-16-7-4-3-5-8-16/h3-14,20-21H,15H2,1-2H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -5.26292  SlogP: 4.3277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190096  Sterimol/B1: 3.00129  Sterimol/B2: 5.22724  Sterimol/B3: 6.31721
  Sterimol/B4: 9.10686  Sterimol/L: 15.273 
 
 Surface and Volume Properties
  Accessible surface: 677.645  Positive charged surface: 386.419  Negative charged surface: 291.226  Volume: 396.625
  Hydrophobic surface: 582.017  Hydrophilic surface: 95.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03824956
PUBCHEM-ZINC06621489


MMs03824957
PUBCHEM-ZINC06621489


MMs03824958
PUBCHEM-ZINC06621489