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BACHEM-ZINC04899646

 MMsINC code: MMs00485151
Type: Neutral
Formula: C18H26N2O6S
SMILES:   S(CC(NC(OC(C)(C)C)=O)C(O)=O)CCNC(OCc1ccccc1)=O
InChI:   InChI=1/C18H26N2O6S/c1-18(2,3)26-17(24)20-14(15(21)22)12-27-10-9-19-16(23)25-11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.48 g/mol  logS: -3.82657  SlogP: 2.8903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280399  Sterimol/B1: 3.63804  Sterimol/B2: 3.80854  Sterimol/B3: 4.40483
  Sterimol/B4: 7.06365  Sterimol/L: 22.7479 
 
 Surface and Volume Properties
  Accessible surface: 736.059  Positive charged surface: 478.118  Negative charged surface: 257.941  Volume: 374.75
  Hydrophobic surface: 463.381  Hydrophilic surface: 272.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00485152
BACHEM-ZINC04899646