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CHEMDIV-ZINC07005213

 MMsINC code: MMs01070673
Type: Neutral
Formula: C19H26N2O4S
SMILES:   S(=O)(=O)(NC1CCCCCC1)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C19H26N2O4S/c1-13-14(2)20-25-19(13)15-10-11-17(24-3)18(12-15)26(22,23)21-16-8-6-4-5-7-9-16/h10-12,16,21H,4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.493 g/mol  logS: -4.77499  SlogP: 3.96814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164291  Sterimol/B1: 2.3189  Sterimol/B2: 4.76163  Sterimol/B3: 6.35235
  Sterimol/B4: 7.2473  Sterimol/L: 14.9882 
 
 Surface and Volume Properties
  Accessible surface: 603.646  Positive charged surface: 395.765  Negative charged surface: 207.881  Volume: 353
  Hydrophobic surface: 500.124  Hydrophilic surface: 103.522
 
 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.