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PUBCHEM-ZINC05592380

 MMsINC code: MMs03316463
Type: Neutral
Formula: C15H17NO2S
SMILES:   s1c(nc(C)c1C(O)=O)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C15H17NO2S/c1-9-12(14(17)18)19-13(16-9)10-5-7-11(8-6-10)15(2,3)4/h5-8H,1-4H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -5.39546  SlogP: 4.11422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364508  Sterimol/B1: 2.34731  Sterimol/B2: 3.62282  Sterimol/B3: 3.62576
  Sterimol/B4: 6.07474  Sterimol/L: 15.3291 
 
 Surface and Volume Properties
  Accessible surface: 506.418  Positive charged surface: 298.307  Negative charged surface: 208.111  Volume: 267.75
  Hydrophobic surface: 352.15  Hydrophilic surface: 154.268
 
 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


MMs03316464
PUBCHEM-ZINC05592380