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PUBCHEM-ZINC05700154

 MMsINC code: MMs03352867
Type: Neutral
Formula: C17H23NO6S
SMILES:   S(OCC(C(OC1CC2N(C(C1)CC2)C)=O)c1ccccc1)(O)(=O)=O
InChI:   InChI=1/C17H23NO6S/c1-18-13-7-8-14(18)10-15(9-13)24-17(19)16(11-23-25(20,21)22)12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,20,21,22)/t13-,14+,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.438 g/mol  logS: -2.9804  SlogP: 1.1923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143489  Sterimol/B1: 2.91202  Sterimol/B2: 4.93402  Sterimol/B3: 5.14203
  Sterimol/B4: 5.99937  Sterimol/L: 15.4328 
 
 Surface and Volume Properties
  Accessible surface: 577.406  Positive charged surface: 371.18  Negative charged surface: 206.226  Volume: 323.375
  Hydrophobic surface: 425.174  Hydrophilic surface: 152.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.