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PUBCHEM-ZINC05592378

 MMsINC code: MMs03316459
Type: Neutral
Formula: C15H11NO2S
SMILES:   s1c(nc(C)c1C(O)=O)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C15H11NO2S/c1-9-13(15(17)18)19-14(16-9)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.324 g/mol  logS: -5.25376  SlogP: 3.96992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524443  Sterimol/B1: 2.46705  Sterimol/B2: 3.21634  Sterimol/B3: 4.34221
  Sterimol/B4: 6.67675  Sterimol/L: 13.8585 
 
 Surface and Volume Properties
  Accessible surface: 472.935  Positive charged surface: 235.696  Negative charged surface: 226.696  Volume: 245.5
  Hydrophobic surface: 374.257  Hydrophilic surface: 98.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03316460
PUBCHEM-ZINC05592378