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IBS-ZINC01836861

 MMsINC code: MMs01778563
Type: Neutral
Formula: C19H15NO5S2
SMILES:   S1\C(=C\c2ccc(OC)cc2OC)\C(=O)N(c2cc(ccc2)C(O)=O)C1=S
InChI:   InChI=1/C19H15NO5S2/c1-24-14-7-6-11(15(10-14)25-2)9-16-17(21)20(19(26)27-16)13-5-3-4-12(8-13)18(22)23/h3-10H,1-2H3,(H,22,23)/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -6.13197  SlogP: 3.8078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817534  Sterimol/B1: 2.35881  Sterimol/B2: 3.9821  Sterimol/B3: 4.01113
  Sterimol/B4: 10.0984  Sterimol/L: 15.1342 
 
 Surface and Volume Properties
  Accessible surface: 631.404  Positive charged surface: 365.309  Negative charged surface: 266.095  Volume: 345.375
  Hydrophobic surface: 394.093  Hydrophilic surface: 237.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01778564
IBS-ZINC01836861