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PUBCHEM-ZINC03646283

 MMsINC code: MMs03032898
Type: Neutral
Formula: C17H25NO4S
SMILES:   S(C(Cc1ccccc1)C(O)=O)CC(NC(OC(C)(C)C)=O)C
InChI:   InChI=1/C17H25NO4S/c1-12(18-16(21)22-17(2,3)4)11-23-14(15(19)20)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,18,21)(H,19,20)/t12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=54.6055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.456 g/mol  logS: -3.96586  SlogP: 3.32867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984596  Sterimol/B1: 2.41562  Sterimol/B2: 2.54929  Sterimol/B3: 4.64195
  Sterimol/B4: 9.80848  Sterimol/L: 14.3882 
 
 Surface and Volume Properties
  Accessible surface: 623.334  Positive charged surface: 398.301  Negative charged surface: 225.033  Volume: 333.25
  Hydrophobic surface: 423.428  Hydrophilic surface: 199.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03032899
PUBCHEM-ZINC03646283