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PUBCHEM-ZINC05162651

 MMsINC code: MMs03218144
Type: Neutral
Formula: C16H13NO4S
SMILES:   S(CCO)c1cc(O)c2c(c1N)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C16H13NO4S/c17-14-11(22-6-5-18)7-10(19)12-13(14)16(21)9-4-2-1-3-8(9)15(12)20/h1-4,7,18-19H,5-6,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.349 g/mol  logS: -4.06279  SlogP: 1.8342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00717219  Sterimol/B1: 2.39756  Sterimol/B2: 2.40638  Sterimol/B3: 4.15096
  Sterimol/B4: 5.10399  Sterimol/L: 17.2323 
 
 Surface and Volume Properties
  Accessible surface: 515.352  Positive charged surface: 324.83  Negative charged surface: 190.523  Volume: 274.875
  Hydrophobic surface: 291.706  Hydrophilic surface: 223.646
 
 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.