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FDA-ZINC03831483

 MMsINC code: MMs01727381
Type: Neutral
Formula: C23H20N2O3S
SMILES:   S(=O)(CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -5.67494  SlogP: 3.7955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04511  Sterimol/B1: 2.93993  Sterimol/B2: 3.13124  Sterimol/B3: 3.93063
  Sterimol/B4: 7.92555  Sterimol/L: 18.4159 
 
 Surface and Volume Properties
  Accessible surface: 660.395  Positive charged surface: 371.642  Negative charged surface: 288.753  Volume: 377.25
  Hydrophobic surface: 558.997  Hydrophilic surface: 101.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01727382
FDA-ZINC03831483