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ENAMINE-ZINC03208029

 MMsINC code: MMs01306671
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C14H13NO4S/c1-10-4-2-6-12(8-10)15-20(18,19)13-7-3-5-11(9-13)14(16)17/h2-9,15H,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -3.49004  SlogP: 2.49402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286195  Sterimol/B1: 2.37879  Sterimol/B2: 4.22992  Sterimol/B3: 6.00558
  Sterimol/B4: 6.73288  Sterimol/L: 11.6075 
 
 Surface and Volume Properties
  Accessible surface: 489.258  Positive charged surface: 258.295  Negative charged surface: 230.962  Volume: 254.75
  Hydrophobic surface: 316.878  Hydrophilic surface: 172.38
 
 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


MMs01306672
ENAMINE-ZINC03208029