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CHEMDIV-ZINC07005214

 MMsINC code: MMs01070674
Type: Neutral
Formula: C18H24N2O4S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C18H24N2O4S/c1-12-13(2)19-24-18(12)14-9-10-16(23-3)17(11-14)25(21,22)20-15-7-5-4-6-8-15/h9-11,15,20H,4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.466 g/mol  logS: -4.25977  SlogP: 3.57804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103246  Sterimol/B1: 4.16413  Sterimol/B2: 4.72973  Sterimol/B3: 5.44365
  Sterimol/B4: 5.86499  Sterimol/L: 15.6075 
 
 Surface and Volume Properties
  Accessible surface: 611.672  Positive charged surface: 402.987  Negative charged surface: 208.684  Volume: 338.75
  Hydrophobic surface: 512.069  Hydrophilic surface: 99.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.