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CHEMDIV-ZINC07005291

 MMsINC code: MMs01070726
Type: Neutral
Formula: C18H26N2O5S
SMILES:   S(=O)(=O)(NCCCOC(C)C)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C18H26N2O5S/c1-12(2)24-10-6-9-19-26(21,22)17-11-15(7-8-16(17)23-5)18-13(3)14(4)20-25-18/h7-8,11-12,19H,6,9-10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.481 g/mol  logS: -3.78746  SlogP: 3.06044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854143  Sterimol/B1: 2.30874  Sterimol/B2: 3.62535  Sterimol/B3: 5.38062
  Sterimol/B4: 7.63752  Sterimol/L: 20.2088 
 
 Surface and Volume Properties
  Accessible surface: 663.218  Positive charged surface: 424.189  Negative charged surface: 239.03  Volume: 361
  Hydrophobic surface: 504.261  Hydrophilic surface: 158.957
 
 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.