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FDA-ZINC00001717

 MMsINC code: MMs01724905
Type: Neutral
Formula: C15H13NO2S
SMILES:   S1c2c(N(c3c1cccc3)C)cc(cc2)CC(O)=O
InChI:   InChI=1/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.34 g/mol  logS: -3.77107  SlogP: 3.54617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383424  Sterimol/B1: 2.02776  Sterimol/B2: 2.67911  Sterimol/B3: 3.49482
  Sterimol/B4: 7.00017  Sterimol/L: 15.0503 
 
 Surface and Volume Properties
  Accessible surface: 469.478  Positive charged surface: 281.887  Negative charged surface: 187.59  Volume: 252.125
  Hydrophobic surface: 338.183  Hydrophilic surface: 131.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01724906
FDA-ZINC00001717