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PUBCHEM-ZINC06073840

 MMsINC code: MMs03526557
Type: Neutral
Formula: C22H19N3O6S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)Nc1ccccc1C(O)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C22H19N3O6S/c1-14(26)23-16-9-11-18(12-10-16)32(30,31)25-17-6-4-5-15(13-17)21(27)24-20-8-3-2-7-19(20)22(28)29/h2-13,25H,1H3,(H,23,26)(H,24,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.475 g/mol  logS: -5.19556  SlogP: 3.3963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897174  Sterimol/B1: 2.24886  Sterimol/B2: 2.94264  Sterimol/B3: 4.72674
  Sterimol/B4: 9.87027  Sterimol/L: 17.9091 
 
 Surface and Volume Properties
  Accessible surface: 700.395  Positive charged surface: 380.481  Negative charged surface: 319.915  Volume: 390.375
  Hydrophobic surface: 454.277  Hydrophilic surface: 246.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs03526558
PUBCHEM-ZINC06073840