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MAYBRIDGE-ZINC04370183

 MMsINC code: MMs02172211
Type: Neutral
Formula: C13H15NO4S
SMILES:   S1C(C)(C)C(NC1c1ccccc1C(O)=O)C(O)=O
InChI:   InChI=1/C13H15NO4S/c1-13(2)9(12(17)18)14-10(19-13)7-5-3-4-6-8(7)11(15)16/h3-6,9-10,14H,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.332 g/mol  logS: -2.76649  SlogP: 2.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787396  Sterimol/B1: 2.32752  Sterimol/B2: 4.65169  Sterimol/B3: 4.83378
  Sterimol/B4: 4.97653  Sterimol/L: 12.6656 
 
 Surface and Volume Properties
  Accessible surface: 461.306  Positive charged surface: 263.805  Negative charged surface: 197.501  Volume: 248.75
  Hydrophobic surface: 243.907  Hydrophilic surface: 217.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02172212
MAYBRIDGE-ZINC04370183