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ENAMINE-ZINC03488398

MMsINC code: MMs01469691

Type: Neutral
Formula: C17H19NO6S
SMILES:   S(=O)(=O)(NC)c1cc(ccc1)C(OCCOc1ccc(OC)cc1)=O
InChI:   InChI=1/C17H19NO6S/c1-18-25(20,21)16-5-3-4-13(12-16)17(19)24-11-10-23-15-8-6-14(22-2)7-9-15/h3-9,12,18H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.4824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.406 g/mol  logS: -3.49969  SlogP: 1.8391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368288  Sterimol/B1: 2.47084  Sterimol/B2: 3.11365  Sterimol/B3: 4.69128
  Sterimol/B4: 5.90951  Sterimol/L: 20.0114 
 
 Surface and Volume Properties
  Accessible surface: 633.37  Positive charged surface: 414.568  Negative charged surface: 218.802  Volume: 328.125
  Hydrophobic surface: 489.831  Hydrophilic surface: 143.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.