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ENAMINE-ZINC03221555

 MMsINC code: MMs01313705
Type: Neutral
Formula: C19H18N2O9S2
SMILES:   S(=O)(=O)(NC(C(O)=O)C)c1cc2c(-c3c(cc(S(=O)(=O)NC(C(O)=O)C)cc
3)C2=O)cc1
InChI:   InChI=1/C19H18N2O9S2/c1-9(18(23)24)20-31(27,28)11-3-5-13-14-6-4-12(8-16(14)17(22)15(13)7-11)32(29,30)21-10(2)19(25)26/h3-10,20-21H,1-2H3,(H,23,24)(H,25,26)/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.49 g/mol  logS: -4.56063  SlogP: 0.4008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925932  Sterimol/B1: 2.28165  Sterimol/B2: 4.89902  Sterimol/B3: 4.96041
  Sterimol/B4: 6.78201  Sterimol/L: 18.2808 
 
 Surface and Volume Properties
  Accessible surface: 688.292  Positive charged surface: 329.908  Negative charged surface: 347.846  Volume: 386.5
  Hydrophobic surface: 277.512  Hydrophilic surface: 410.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01313706
ENAMINE-ZINC03221555