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ENAMINE-ZINC03598030

 MMsINC code: MMs01520367
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)\C=C\C(=O)NCc1occc1
InChI:   InChI=1/C19H22N2O6S/c1-25-17-6-4-15(5-7-19(22)20-14-16-3-2-10-27-16)13-18(17)28(23,24)21-8-11-26-12-9-21/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,20,22)/b7-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -3.81172  SlogP: 1.9051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364099  Sterimol/B1: 2.05329  Sterimol/B2: 3.61744  Sterimol/B3: 4.16002
  Sterimol/B4: 8.11108  Sterimol/L: 20.4011 
 
 Surface and Volume Properties
  Accessible surface: 674.233  Positive charged surface: 425.102  Negative charged surface: 249.131  Volume: 363.375
  Hydrophobic surface: 536.552  Hydrophilic surface: 137.681
 
 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.