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PUBCHEM-ZINC06202624

 MMsINC code: MMs03610210
Type: Neutral
Formula: C17H19NO5S
SMILES:   S1\C(=C\c2cc(C)c(O)c(c2)C)\C(=O)N(CC(OC(C)C)=O)C1=O
InChI:   InChI=1/C17H19NO5S/c1-9(2)23-14(19)8-18-16(21)13(24-17(18)22)7-12-5-10(3)15(20)11(4)6-12/h5-7,9,20H,8H2,1-4H3/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.407 g/mol  logS: -4.00625  SlogP: 2.99694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456639  Sterimol/B1: 2.56515  Sterimol/B2: 4.14584  Sterimol/B3: 4.52529
  Sterimol/B4: 6.64729  Sterimol/L: 16.3853 
 
 Surface and Volume Properties
  Accessible surface: 586.688  Positive charged surface: 343.016  Negative charged surface: 243.672  Volume: 319.875
  Hydrophobic surface: 373.439  Hydrophilic surface: 213.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.