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MAYBRIDGE-ZINC00127655

 MMsINC code: MMs02136623
Type: Neutral
Formula: C19H17NO3S
SMILES:   s1c(cnc1COc1ccccc1)-c1cc2OCCCOc2cc1
InChI:   InChI=1/C19H17NO3S/c1-2-5-15(6-3-1)23-13-19-20-12-18(24-19)14-7-8-16-17(11-14)22-10-4-9-21-16/h1-3,5-8,11-12H,4,9-10,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.415 g/mol  logS: -4.75116  SlogP: 4.8168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330067  Sterimol/B1: 3.59219  Sterimol/B2: 3.67801  Sterimol/B3: 3.80905
  Sterimol/B4: 5.39947  Sterimol/L: 19.8558 
 
 Surface and Volume Properties
  Accessible surface: 594.932  Positive charged surface: 369.681  Negative charged surface: 225.251  Volume: 314.375
  Hydrophobic surface: 546.901  Hydrophilic surface: 48.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.