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PUBCHEM-ZINC05599721

 MMsINC code: MMs03319759
Type: Ionized
Formula: C16H16NO2S+
SMILES:   S1C=2C(C=CC(=O)C=2C[NH+](C)C)=C(O)c2c1cccc2
InChI:   InChI=1/C16H15NO2S/c1-17(2)9-12-13(18)8-7-11-15(19)10-5-3-4-6-14(10)20-16(11)12/h3-8,19H,9H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -3.56293  SlogP: 1.5989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0520039  Sterimol/B1: 2.33208  Sterimol/B2: 4.12359  Sterimol/B3: 4.73402
  Sterimol/B4: 5.71853  Sterimol/L: 13.6751 
 
 Surface and Volume Properties
  Accessible surface: 492.457  Positive charged surface: 324.589  Negative charged surface: 162.448  Volume: 273.375
  Hydrophobic surface: 354.098  Hydrophilic surface: 138.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03319758
PUBCHEM-ZINC05599721