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PUBCHEM-ZINC05167429

 MMsINC code: MMs03219656
Type: Neutral
Formula: C15H17NO4S
SMILES:   S(CC(NC(=O)C)C(O)=O)C1C=Cc2c(cccc2)C1O
InChI:   InChI=1/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/t12-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.37 g/mol  logS: -2.95177  SlogP: 1.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152764  Sterimol/B1: 2.23672  Sterimol/B2: 3.97379  Sterimol/B3: 4.24623
  Sterimol/B4: 7.64015  Sterimol/L: 13.4391 
 
 Surface and Volume Properties
  Accessible surface: 539.191  Positive charged surface: 320.56  Negative charged surface: 218.632  Volume: 281.75
  Hydrophobic surface: 348.08  Hydrophilic surface: 191.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03219657
PUBCHEM-ZINC05167429