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PUBCHEM-ZINC02850412

 MMsINC code: MMs02937868
Type: Neutral
Formula: C23H20N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(ccc1)C(=O)N1CCCc2c1cccc2
InChI:   InChI=1/C23H20N2O5S/c26-22(25-14-6-9-16-7-1-4-13-21(16)25)17-8-5-10-18(15-17)31(29,30)24-20-12-3-2-11-19(20)23(27)28/h1-5,7-8,10-13,15,24H,6,9,14H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.488 g/mol  logS: -5.26576  SlogP: 3.77857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213765  Sterimol/B1: 3.9522  Sterimol/B2: 4.35432  Sterimol/B3: 5.91163
  Sterimol/B4: 7.00309  Sterimol/L: 15.5032 
 
 Surface and Volume Properties
  Accessible surface: 651.34  Positive charged surface: 362.631  Negative charged surface: 288.709  Volume: 383.375
  Hydrophobic surface: 474.812  Hydrophilic surface: 176.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02937869
PUBCHEM-ZINC02850412