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CHEMBLOCK-ZINC04418139

 MMsINC code: MMs00551233
Type: Neutral
Formula: C13H15NO4S
SMILES:   s1c(ccc1C(=O)NCCC(O)=O)C#CC(O)(C)C
InChI:   InChI=1/C13H15NO4S/c1-13(2,18)7-5-9-3-4-10(19-9)12(17)14-8-6-11(15)16/h3-4,18H,6,8H2,1-2H3,(H,14,17)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.61372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.332 g/mol  logS: -2.72204  SlogP: 1.07501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202527  Sterimol/B1: 1.969  Sterimol/B2: 2.9272  Sterimol/B3: 3.64785
  Sterimol/B4: 7.13576  Sterimol/L: 18.1428 
 
 Surface and Volume Properties
  Accessible surface: 548.279  Positive charged surface: 312.552  Negative charged surface: 235.728  Volume: 257.625
  Hydrophobic surface: 316.767  Hydrophilic surface: 231.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00551234
CHEMBLOCK-ZINC04418139