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IBS-ZINC02301890

 MMsINC code: MMs01827661
Type: Neutral
Formula: C19H15NO5S2
SMILES:   S1\C(=C\c2cc(OC)c(OCc3cc(ccc3)C(O)=O)cc2)\C(=O)NC1=S
InChI:   InChI=1/C19H15NO5S2/c1-24-15-8-11(9-16-17(21)20-19(26)27-16)5-6-14(15)25-10-12-3-2-4-13(7-12)18(22)23/h2-9H,10H2,1H3,(H,22,23)(H,20,21,26)/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -6.182  SlogP: 3.7276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788036  Sterimol/B1: 2.24032  Sterimol/B2: 3.25888  Sterimol/B3: 5.27157
  Sterimol/B4: 9.46263  Sterimol/L: 19.6975 
 
 Surface and Volume Properties
  Accessible surface: 650.094  Positive charged surface: 344.547  Negative charged surface: 305.547  Volume: 346.25
  Hydrophobic surface: 354.633  Hydrophilic surface: 295.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01827662
IBS-ZINC02301890