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PUBCHEM-ZINC00822918

 MMsINC code: MMs02738842
Type: Neutral
Formula: C16H17N3O5S
SMILES:   S(=O)(=O)(Nc1ccc(NC(=O)C)cc1)c1ccc(NC(OC)=O)cc1
InChI:   InChI=1/C16H17N3O5S/c1-11(20)17-12-3-5-14(6-4-12)19-25(22,23)15-9-7-13(8-10-15)18-16(21)24-2/h3-10,19H,1-2H3,(H,17,20)(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.394 g/mol  logS: -3.53508  SlogP: 2.6241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915763  Sterimol/B1: 2.37233  Sterimol/B2: 3.26307  Sterimol/B3: 4.34548
  Sterimol/B4: 9.5445  Sterimol/L: 16.514 
 
 Surface and Volume Properties
  Accessible surface: 602.949  Positive charged surface: 372.928  Negative charged surface: 230.022  Volume: 314.25
  Hydrophobic surface: 406.076  Hydrophilic surface: 196.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.