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PUBCHEM-ZINC06520152

 MMsINC code: MMs03778667
Type: Neutral
Formula: C15H16N2O6S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C15H16N2O6S/c1-9-12(19)16-15(22)17(8-23-6-5-18)13(9)24-11-4-2-3-10(7-11)14(20)21/h2-4,7,18H,5-6,8H2,1H3,(H,20,21)(H,16,19,22)

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Potential Energy
Epot(MMFF94)=35.1099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.367 g/mol  logS: -3.10951  SlogP: 1.2266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187213  Sterimol/B1: 2.30212  Sterimol/B2: 2.96266  Sterimol/B3: 6.49452
  Sterimol/B4: 8.37285  Sterimol/L: 14.8688 
 
 Surface and Volume Properties
  Accessible surface: 552.939  Positive charged surface: 332.026  Negative charged surface: 220.913  Volume: 299.625
  Hydrophobic surface: 268.669  Hydrophilic surface: 284.27
 
 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


MMs03778668
PUBCHEM-ZINC06520152