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PUBCHEM-ZINC05592390

 MMsINC code: MMs03316482
Type: Neutral
Formula: C14H15NO4S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cc(OC)c(OCC)cc1
InChI:   InChI=1/C14H15NO4S/c1-4-19-10-6-5-9(7-11(10)18-3)13-15-8(2)12(20-13)14(16)17/h5-7H,4H2,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.343 g/mol  logS: -3.80385  SlogP: 3.22402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112205  Sterimol/B1: 2.37724  Sterimol/B2: 2.51879  Sterimol/B3: 3.62071
  Sterimol/B4: 6.89941  Sterimol/L: 16.2895 
 
 Surface and Volume Properties
  Accessible surface: 537.435  Positive charged surface: 351.95  Negative charged surface: 185.485  Volume: 266.375
  Hydrophobic surface: 393.736  Hydrophilic surface: 143.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03316483
PUBCHEM-ZINC05592390