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PUBCHEM-ZINC05592653

 MMsINC code: MMs03316826
Type: Ionized
Formula: C16H18NO3S-
SMILES:   s1c(C(=O)[O-])c(nc1COc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C16H19NO3S/c1-10-14(15(18)19)21-13(17-10)9-20-12-7-5-11(6-8-12)16(2,3)4/h5-8H,9H2,1-4H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -4.62035  SlogP: 2.95792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586497  Sterimol/B1: 2.31074  Sterimol/B2: 2.74648  Sterimol/B3: 4.87888
  Sterimol/B4: 4.98576  Sterimol/L: 17.4454 
 
 Surface and Volume Properties
  Accessible surface: 559.817  Positive charged surface: 319.645  Negative charged surface: 240.172  Volume: 290.625
  Hydrophobic surface: 408.436  Hydrophilic surface: 151.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03316825
PUBCHEM-ZINC05592653