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PUBCHEM-ZINC06088936

 MMsINC code: MMs03534837
Type: Neutral
Formula: C22H18N2O7S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1cc(ccc1C)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C22H18N2O7S/c1-13-9-10-14(20(25)23-18-8-3-2-7-17(18)22(28)29)12-19(13)32(30,31)24-16-6-4-5-15(11-16)21(26)27/h2-12,24H,1H3,(H,23,25)(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.459 g/mol  logS: -5.11598  SlogP: 3.44452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126029  Sterimol/B1: 2.42314  Sterimol/B2: 4.5499  Sterimol/B3: 5.33224
  Sterimol/B4: 8.73383  Sterimol/L: 15.9392 
 
 Surface and Volume Properties
  Accessible surface: 685.111  Positive charged surface: 357.293  Negative charged surface: 327.818  Volume: 386.875
  Hydrophobic surface: 401.368  Hydrophilic surface: 283.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03534838
PUBCHEM-ZINC06088936