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NCID-ZINC01728361

 MMsINC code: MMs02351750
Type: Neutral
Formula: C18H20N2O6S
SMILES:   S(=O)(=O)(NCC(=O)NC(Cc1ccc(O)cc1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H20N2O6S/c1-12-2-8-15(9-3-12)27(25,26)19-11-17(22)20-16(18(23)24)10-13-4-6-14(21)7-5-13/h2-9,16,19,21H,10-11H2,1H3,(H,20,22)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.432 g/mol  logS: -3.33261  SlogP: 0.79099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103358  Sterimol/B1: 2.49423  Sterimol/B2: 5.59998  Sterimol/B3: 6.4868
  Sterimol/B4: 7.10275  Sterimol/L: 17.1524 
 
 Surface and Volume Properties
  Accessible surface: 654.75  Positive charged surface: 356.066  Negative charged surface: 298.684  Volume: 345.125
  Hydrophobic surface: 400.185  Hydrophilic surface: 254.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02351751
NCID-ZINC01728361