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PUBCHEM-ZINC05592402

 MMsINC code: MMs03316505
Type: Neutral
Formula: C16H19NO4S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cc(OCC)c(OCCC)cc1
InChI:   InChI=1/C16H19NO4S/c1-4-8-21-12-7-6-11(9-13(12)20-5-2)15-17-10(3)14(22-15)16(18)19/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.397 g/mol  logS: -4.33283  SlogP: 4.00422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132367  Sterimol/B1: 2.38047  Sterimol/B2: 2.51748  Sterimol/B3: 2.73614
  Sterimol/B4: 9.28543  Sterimol/L: 17.6472 
 
 Surface and Volume Properties
  Accessible surface: 605.173  Positive charged surface: 394.948  Negative charged surface: 210.225  Volume: 301.25
  Hydrophobic surface: 442.97  Hydrophilic surface: 162.203
 
 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


MMs03316506
PUBCHEM-ZINC05592402