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ENAMINE-ZINC02649902

 MMsINC code: MMs01274657
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(C(O)=O)c(cc1)C
InChI:   InChI=1/C15H15NO4S/c1-11-7-8-13(9-14(11)15(17)18)21(19,20)16-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.43408  SlogP: 2.43812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135452  Sterimol/B1: 3.09184  Sterimol/B2: 4.18243  Sterimol/B3: 5.45454
  Sterimol/B4: 6.09987  Sterimol/L: 15.3896 
 
 Surface and Volume Properties
  Accessible surface: 531.233  Positive charged surface: 282.372  Negative charged surface: 248.862  Volume: 271.875
  Hydrophobic surface: 360.598  Hydrophilic surface: 170.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01274658
ENAMINE-ZINC02649902