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PUBCHEM-ZINC05592400

 MMsINC code: MMs03316502
Type: Neutral
Formula: C16H19NO4S
SMILES:   s1c(nc(C)c1C(O)=O)-c1cc(OC)c(OCCCC)cc1
InChI:   InChI=1/C16H19NO4S/c1-4-5-8-21-12-7-6-11(9-13(12)20-3)15-17-10(2)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)=65.8562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.397 g/mol  logS: -4.52084  SlogP: 4.00422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105305  Sterimol/B1: 2.378  Sterimol/B2: 2.51701  Sterimol/B3: 4.09855
  Sterimol/B4: 7.18179  Sterimol/L: 18.9601 
 
 Surface and Volume Properties
  Accessible surface: 597.791  Positive charged surface: 403.514  Negative charged surface: 194.277  Volume: 302.375
  Hydrophobic surface: 455.456  Hydrophilic surface: 142.335
 
 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


MMs03316503
PUBCHEM-ZINC05592400