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CHEMBRIDGE-ZINC03000125

 MMsINC code: MMs00749230
Type: Neutral
Formula: C19H20N2O4S
SMILES:   S=C(Nc1cc(ccc1)C(O)=O)NC(=O)c1ccc(OCCCC)cc1
InChI:   InChI=1/C19H20N2O4S/c1-2-3-11-25-16-9-7-13(8-10-16)17(22)21-19(26)20-15-6-4-5-14(12-15)18(23)24/h4-10,12H,2-3,11H2,1H3,(H,23,24)(H2,20,21,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -5.88234  SlogP: 3.6905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172878  Sterimol/B1: 2.86037  Sterimol/B2: 3.47984  Sterimol/B3: 3.73623
  Sterimol/B4: 5.67692  Sterimol/L: 21.9195 
 
 Surface and Volume Properties
  Accessible surface: 658.309  Positive charged surface: 394.436  Negative charged surface: 263.873  Volume: 344.125
  Hydrophobic surface: 427.726  Hydrophilic surface: 230.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00749231
CHEMBRIDGE-ZINC03000125