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PUBCHEM-ZINC05504519

 MMsINC code: MMs03290893
Type: Neutral
Formula: C20H20N2O4S
SMILES:   S(=O)(=O)(N1C(Cc2c([nH]c3c2cccc3)C1C)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C20H20N2O4S/c1-12-7-9-14(10-8-12)27(25,26)22-13(2)19-16(11-18(22)20(23)24)15-5-3-4-6-17(15)21-19/h3-10,13,18,21H,11H2,1-2H3,(H,23,24)/t13-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -4.49  SlogP: 3.33299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282391  Sterimol/B1: 2.22929  Sterimol/B2: 3.84509  Sterimol/B3: 4.42244
  Sterimol/B4: 8.86318  Sterimol/L: 13.8161 
 
 Surface and Volume Properties
  Accessible surface: 586.4  Positive charged surface: 331.678  Negative charged surface: 248.938  Volume: 342.875
  Hydrophobic surface: 437.059  Hydrophilic surface: 149.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03290894
PUBCHEM-ZINC05504519