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PUBCHEM-ZINC05431824

 MMsINC code: MMs03268192
Type: Neutral
Formula: C16H16N2O7S
SMILES:   s1cccc1CC(=O)NC1C2OCC(COC(=O)C)=C(N2C1=O)C(O)=O
InChI:   InChI=1/C16H16N2O7S/c1-8(19)24-6-9-7-25-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-26-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.377 g/mol  logS: -2.77911  SlogP: -0.12433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401658  Sterimol/B1: 2.77689  Sterimol/B2: 3.18777  Sterimol/B3: 3.90887
  Sterimol/B4: 5.90444  Sterimol/L: 20.2105 
 
 Surface and Volume Properties
  Accessible surface: 620.042  Positive charged surface: 339.204  Negative charged surface: 247.378  Volume: 318.125
  Hydrophobic surface: 386.674  Hydrophilic surface: 233.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03268193
PUBCHEM-ZINC05431824