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PUBCHEM-ZINC05980194

 MMsINC code: MMs03475505
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1cc(nc1CC(O)=O)-c1cc(C)c(OCC)cc1C
InChI:   InChI=1/C15H17NO3S/c1-4-19-13-6-9(2)11(5-10(13)3)12-8-20-14(16-12)7-15(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.52436  SlogP: 3.45271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721222  Sterimol/B1: 3.19138  Sterimol/B2: 3.40318  Sterimol/B3: 4.406
  Sterimol/B4: 6.00868  Sterimol/L: 16.1957 
 
 Surface and Volume Properties
  Accessible surface: 543.125  Positive charged surface: 335.032  Negative charged surface: 208.092  Volume: 275.625
  Hydrophobic surface: 417.072  Hydrophilic surface: 126.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03475506
PUBCHEM-ZINC05980194