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IBS-ZINC01156843

 MMsINC code: MMs01761822
Type: Neutral
Formula: C17H16N2O5S
SMILES:   S=C(Nc1cc(ccc1)C(O)=O)NC(=O)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C17H16N2O5S/c1-23-13-7-11(8-14(9-13)24-2)15(20)19-17(25)18-12-5-3-4-10(6-12)16(21)22/h3-9H,1-2H3,(H,21,22)(H2,18,19,20,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.39 g/mol  logS: -4.88852  SlogP: 2.5288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213635  Sterimol/B1: 2.37891  Sterimol/B2: 2.78743  Sterimol/B3: 3.60532
  Sterimol/B4: 6.86014  Sterimol/L: 18.0463 
 
 Surface and Volume Properties
  Accessible surface: 604.808  Positive charged surface: 387.084  Negative charged surface: 217.724  Volume: 318.625
  Hydrophobic surface: 380.93  Hydrophilic surface: 223.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01761823
IBS-ZINC01156843