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PUBCHEM-ZINC01003089

 MMsINC code: MMs02754391
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0422 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: 0.13442  Sterimol/B1: 2.16831  Sterimol/B2: 2.34392  Sterimol/B3: 5.72662
  Sterimol/B4: 6.66942  Sterimol/L: 15.4362 
 
 Surface and Volume Properties
  Accessible surface: 512.256  Positive charged surface: 291.585  Negative charged surface: 220.671  Volume: 281
  Hydrophobic surface: 296.23  Hydrophilic surface: 216.026
 
 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


MMs02754392
PUBCHEM-ZINC01003089