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PUBCHEM-ZINC01003090

 MMsINC code: MMs02754393
Type: Neutral
Formula: C15H17NO4S
SMILES:   S1CC(N(C(=O)C)C1c1cccc(CC=C)c1O)C(O)=O
InChI:   InChI=1/C15H17NO4S/c1-3-5-10-6-4-7-11(13(10)18)14-16(9(2)17)12(8-21-14)15(19)20/h3-4,6-7,12,14,18H,1,5,8H2,2H3,(H,19,20)/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.37 g/mol  logS: -3.24588  SlogP: 2.26327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988391  Sterimol/B1: 2.40839  Sterimol/B2: 2.60811  Sterimol/B3: 4.28045
  Sterimol/B4: 7.11974  Sterimol/L: 14.9508 
 
 Surface and Volume Properties
  Accessible surface: 512.029  Positive charged surface: 303.196  Negative charged surface: 208.833  Volume: 276.75
  Hydrophobic surface: 305.527  Hydrophilic surface: 206.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.