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PUBCHEM-ZINC00369838

 MMsINC code: MMs02665235
Type: Neutral
Formula: C16H18N2O3S
SMILES:   S(=O)(=O)(N\N=C(/CC)\c1ccccc1O)c1ccc(cc1)C
InChI:   InChI=1/C16H18N2O3S/c1-3-15(14-6-4-5-7-16(14)19)17-18-22(20,21)13-10-8-12(2)9-11-13/h4-11,18-19H,3H2,1-2H3/b17-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -4.13254  SlogP: 2.79322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17296  Sterimol/B1: 2.45451  Sterimol/B2: 4.52758  Sterimol/B3: 4.81074
  Sterimol/B4: 7.54703  Sterimol/L: 14.8884 
 
 Surface and Volume Properties
  Accessible surface: 573.771  Positive charged surface: 315.104  Negative charged surface: 258.667  Volume: 295.5
  Hydrophobic surface: 439.026  Hydrophilic surface: 134.745
 
 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: no related molecules available.